(1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 201917
• 分子式: C30H24N2O5
• 平均质量: 492.52196
• 单一同位素质量: 492.16852188
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H24N2O5/c1-16-7-10-22-18(13-16)9-12-25-30(20-5-3-4-6-21(20)31-29(30)35)26(27(17(2)33)32(22)25)28(34)19-8-11-23-24(14-19)37-15-36-23/h3-14,25-27H,15H2,1-2H3,(H,31,35)/t25-,26+,27-,30-/m1/s1
• InChIKey: HHIVHNAPXWJKBO-UUROJUAVSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC传统名: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-7'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164257827
• PubChem CID: 16399960

理论计算性质

• Acid pKa: 9.155178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.726539
• LogD (pH = 7.4): 4.71913
• Log P: 4.7266345
• 摩尔折射率: 139.5643 cm^3
• 极化性: 52.264774 Å^3
• 极化表面积: 84.94 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