(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-6,7-dimethyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 214501
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCOC)C(N2)Cc2c[nH]c3c2cccc3)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: COCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C27H28N4O4/c1-14-8-9-18-23(15(14)2)29-26(34)27(18)22-21(24(32)31(25(22)33)10-11-35-3)20(30-27)12-16-13-28-19-7-5-4-6-17(16)19/h4-9,13,20-22,28,30H,10-12H2,1-3H3,(H,29,34)/t20?,21-,22+,27?/m1/s1
• InChIKey: GAMXDHAMYUEFIM-SIBQCDDFSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-6,7-dimethyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-6,7-dimethyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164270411
• PubChem CID: 16405378

理论计算性质

• Acid pKa: 12.616642
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.036718998
• LogD (pH = 7.4): 1.7541265
• Log P: 2.7018678
• 摩尔折射率: 131.924 cm^3
• 极化性: 51.411945 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds