20411-03-4 (蓝堇林,fumarilin)

结构式:
CAS号:
20411-03-4
中文名称:
蓝堇林
英文名称:
fumarilin
分子式:
C20H17NO5
分子量:
351.352685689926

蓝堇林(20411-03-4)名称与标识符

名称

中文别名:
蓝堇林;
英文别名:
fumarilin;(+)-Fumariline;[5S,(+)]-7,8-Dihydro-6-methylspiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-8'(6'H)-one;[5S,(+)]-7,8-Dihydro-6-methylspiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxole]-8'(6'H)-one;(5S)-6-Methyl-7,8-dihydro-6H-spiro[1,3-dioxolo[4,5-g]isoquinoline -5,7'-indeno[4,5-d][1,3]dioxol]-8'(6'H)-one;(-)-6-methyl-5,6,7,8-tetrahydropterin;(6S)-2-AMINO-6-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-4(1H)-ONE;(S)-6-methyl-5,6,7,8-tetrahydropterin;(S)-6-methyl-7,8-dihydro-6H,6'H-spiro[[1,3]dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxol]-8'-one;4(1H)-Pteridinone,2-amino-5,6,7,8-tetrahydro-6-methyl-,(S)-(9CI);6-Methyl-5,6,7,8-tetrahydropterin;AG-G-91183;CTK5D8274;Fumariline;GGQGUBWFVKJOER-FQEVSTJZSA-N;6-Methyl-7,8-dihydro-2H,2'H,6H-spiro[1,3-dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxol]-8'(6'H)-one;BRN 1093115;(7S)-6'-methylspiro[6H-cyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-one;DTXSID90942581;Spiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-8'(6'H)-one, 7,8-dihydro-6-methyl-, (S)-;Spiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-8'(6'H)-one, 7,8-dihydro-6-methyl-, (+)-;NS00094112;Spiro(1,3-dioxolo(4,5-g)isoquinoline-5(6H),7'-(7H)indeno(4,5-d)(1-3)dioxol)-8'(6'H)-one,7,8-dihydro-6-methyl-, (S)-;Spiro(1,3-dioxolo(4,5-g)isoquinoline-5(6H),7'-(7H)indeno(4,5-d)(1-3)dioxol)-8'(6'H)-one, 7,8-dihydro-6-methyl-, (S)-;20411-03-4;

标识符

InChIKey:
GGQGUBWFVKJOER-FQEVSTJZSA-N
Inchi:
1S/C20H17NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1
SMILES:
O=C1C2=C3C(=CC=C2C[C@@]21C1C=C4C(=CC=1CCN2C)OCO4)OCO3

蓝堇林(20411-03-4)物化性质

实验特性

  • PSA : 57.23

计算特性

  • 精确分子量 : 351.11071
  • 氢键供体数量 : 0
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 0
  • 同位素质量 : 351.11067264g/mol
  • 重原子数量 : 26
  • 复杂度 : 613
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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) : 3
  • 拓扑分子极性表面积 : 57.2Ų

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