(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-phenyl-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: 215969
• 分子式: C28H22N4O3
• 平均质量: 462.49928
• 单一同位素质量: 462.16919058
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H22N4O3/c33-25-23-22(14-16-15-29-20-12-6-4-10-18(16)20)31-28(19-11-5-7-13-21(19)30-27(28)35)24(23)26(34)32(25)17-8-2-1-3-9-17/h1-13,15,22-24,29,31H,14H2,(H,30,35)/t22?,23-,24+,28?/m1/s1
• InChIKey: IQHSMWFULVSKCF-WUIRLBBUSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-phenyl-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'-phenyl-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: 164271879
• PubChem CID: 16406462

理论计算性质

• Acid pKa: 11.523451
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.76776874
• LogD (pH = 7.4): 2.4928744
• Log P: 3.3799589
• 摩尔折射率: 130.5757 cm^3
• 极化性: 51.249954 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds