2901-66-8 (1,4-双-Boc-1,4,7-三氮杂庚烷,Reserpic Acid Methyl Ester)

CAS号:
2901-66-8
中文名称:
1,4-双-Boc-1,4,7-三氮杂庚烷
英文名称:
Reserpic Acid Methyl Ester
分子式:
C23H30N2O5
分子量:
414.494706630707

1,4-双-Boc-1,4,7-三氮杂庚烷(2901-66-8)名称与标识符

名称

中文别名:
利血平酸甲酯;(3beta,16beta,17alpha,18beta,20alpha)-18-羟基-11,17-二甲氧基育亨宾-16-羧酸甲酯;1,4-双-Boc-1,4,7-三氮杂庚烷;
英文别名:
Reserpic Acid Methyl Ester;Methyl reserpate;Reserpic Acid Methyl;Yohimban-16-carboxylicacid, 18-hydroxy-11,17-dimethoxy-, methyl ester, (3b,16b,17a,18b,20a)-;Methyle reserpate;Q27289987;MDJQWFFIUHUJSB-UQVJXISSSA-N;2901-66-8;METHYLRESERPATE;NSC 81464;RESERPIC ACID METHYL ESTER [MI];EINECS 220-792-3;UNII-TIB2VC9239;NS00048933;TIB2VC9239;Methyl reserpinolate;3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester;AKOS040753030;methyl (1R, 15S, 17R, 18R, 19S, 20S)-17-hydroxy-6, 18-dimethoxy-1, 3, 11, 12, 14, 15, 16, 17, 18, 19, 20, 21-dodecahydroyohimban-19-carboxylate;Reserpate de methyle;Reserpate de methyle [French];methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate;3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester;NSC-81464;FS-7821;Yohimban-16-carboxylic acid, 18-hydroxy-11,17-dimethoxy-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-;SCHEMBL13130027;Methyl (3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylate;3-.BETA.,20-.ALPHA.-YOHIMBAN-16-.BETA.-CARBOXYLIC ACID, 18-.BETA.-HYDROXY- 11,17-.ALPHA.-DIMETHOXY-, METHYL ESTER;CHEBI:141924;Reserpic acid, methyl ester;Methyl(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylate;SMR001560360;MLS002694431;Methyl reserpate; Methyl reserpinolate; NSC 81464; (3ss,16ss,17a,18ss,20a)-18-Hydroxy-11,17-dimethoxy-yohimban-16-carboxylic Acid Methyl Ester;methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;DA-77408;G87049;

标识符

InChIKey:
MDJQWFFIUHUJSB-UQVJXISSSA-N
Inchi:
1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/t12-,16+,18-,19-,20+,22+/m1/s1
SMILES:
O(C)[C@H]1[C@@H](C[C@@H]2CN3CCC4C5C=CC(=CC=5NC=4[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC)O

1,4-双-Boc-1,4,7-三氮杂庚烷(2901-66-8)物化性质

实验特性

  • LogP : 2.21850
  • PSA : 84.02000
  • 折射率 : 1.6300 (estimate)
  • 沸点 : 533.37°C (rough estimate)
  • 熔点 : 244.5°C
  • 闪点 : 309.3°C
  • 颜色与性状 : Powder
  • 密度 : 1.2138 (rough estimate)

计算特性

  • 精确分子量 : 414.21500
  • 氢键供体数量 : 2
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 4
  • 同位素质量 : 414.215472
  • 重原子数量 : 30
  • 复杂度 : 647
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 1.9
  • 拓扑分子极性表面积 : 84

1,4-双-Boc-1,4,7-三氮杂庚烷(2901-66-8)安全信息

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