1190389-15-1 ((Vibegron)

结构式:
CAS号:
1190389-15-1
英文名称:
Vibegron
分子式:
C26H28N4O3
分子量:
444.5255
简介:
Vibegron (MK-4618) 是一种有效的,高选择性的且具有口服活性的 β3-adrenoceptor 激动剂(EC50=1.1 nM)。Vibegron 可用于膀胱过度活动相关的严重急症尿失禁。
API:

Vibegron(1190389-15-1)名称与标识符

名称

中文别名:
维贝格隆;(S)-N-(4-(((2S,5R)-5-((R)-羟基(苯基)甲基)吡咯烷-2-基)甲基)苯基)-4-氧代-4,6,7,8-四氢吡咯并[1,2-a]嘧啶-6-甲酰胺;维贝格龙;
英文别名:
VIBEGRON;M5TSE03W5U;C26H28N4O3;Vibegron [USAN:INN];vibegronum;Beova;Beova (TN);MK 4618;Vibegron (JAN/USAN);GTPL10100;BDBM50146154;MK4618;compound 7 [PMID: 26709102];SB16922;Pyrrolo(1,2-a)pyrimidine-6-carboxamide, 4,6,7,8-tetrahydro-N-(4-(((2S,5R)-5-((R)-hydroxyphenylmethyl)-2-pyrrolidinyl)methyl)phenyl)-4-oxo-, (6S)-;(6S)-N-(4-(((2S,5R)-5-((R)-Hydroxyphenylmethyl)pyrrolidin-2-yl)methyl)phenyl)-4;(6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;MK-4618;(6S)-N-(4-(((2S,5R)-5-((R)-HYDROXY(PHENYL)METHYL)PYRROLIDIN-2-YL(METHYL)PHENYL)-4-OXO-4,6,7,8-TETRAHYDROPYRROLO(1,2-A)PYRIMIDINE-;compound 7 (PMID: 26709102);CHEBI:142418;Vibegron [USAN];DB14895;DA-75586;HY-19933;(6S)-N-(4-{[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl}phenyl)-4-oxo-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;AKOS040754353;Gemtesa (TN);Gemtesa;(6S)-N-[4-({(2S,5R)-5-[(R)-Hydroxyphenylmethyl]pyrrolidin-2-yl}methyl)phenyl]-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxamide;VIBEGRON [JAN];VIBEGRON [ORANGE BOOK];EN300-21614911;MS-28014;A903957;(6S)-N-(4-(((2S,5R)-5-((R)-hydroxy(phenyl)methyl)pyrrolidin-2-yl)methyl)phenyl)-4-oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxamide;DTXSID40152299;MK-4618?;VIBEGRON [INN];Pyrrolo[1,2-a]pyrimidine-6-carboxamide, 4,6,7,8-tetrahydro-N-[4-[[(2S,5R)-5-[(R)-hydroxyphenylmethyl]-2-pyrrolidinyl]methyl]phenyl]-4-oxo-, (6S)-;CS-0016926;(S)-N-(4-(((2S,5R)-5-((R)-hydroxy(phenyl)methyl)pyrrolidin-2-yl)methyl)phenyl)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxamide;CHEMBL2107826;EX-A3390;1190389-15-1;SCHEMBL11985457;GLXC-15851;(6S)-N-[4-({(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl}methyl)phenyl]-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxamide;DTXCID201011826;(6S)-4,6,7,8-Tetrahydro-N-[4-[[(2S,5R)-5-[(R)-hydroxyphenylmethyl]-2-pyrrolidinyl]methyl]phenyl]-4-oxopyrrolo[1,2-a]pyrimidine-6-carboxamide;UNII-M5TSE03W5U;Q27283524;Vibegron (JAN/USAN/INN);(6S)-N-(4-(((2S,5R)-5-((R)-Hydroxyphenylmethyl)pyrrolidin-2-yl)methyl)phenyl)-4-oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxamide;AT23148;KRP-114V;VIBEGRON [WHO-DD];D10433;

标识符

MDL:
MFCD28502057
InChIKey:
DJXRIQMCROIRCZ-XOEOCAAJSA-N
Inchi:
1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
SMILES:
O([H])[C@]([H])(C1C([H])=C([H])C([H])=C([H])C=1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C2C([H])=C([H])C(=C([H])C=2[H])N([H])C([C@]2([H])C([H])([H])C([H])([H])C3=NC([H])=C([H])C(N23)=O)=O)N1[H]

Vibegron(1190389-15-1)物化性质

计算特性

  • 精确分子量 : 444.21614077g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 6
  • 同位素质量 : 444.21614077g/mol
  • 重原子数量 : 33
  • 复杂度 : 782
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.8
  • 拓扑分子极性表面积 : 94

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