(3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-(2-methylpropyl)-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: 195126
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)[C@@H](N1)CC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(C[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)Cl)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C23H22ClN3O3/c1-12(2)11-17-18-19(21(29)27(20(18)28)14-9-7-13(24)8-10-14)23(26-17)15-5-3-4-6-16(15)25-22(23)30/h3-10,12,17-19,26H,11H2,1-2H3,(H,25,30)/t17-,18+,19-,23+/m0/s1
• InChIKey: ZYLKFGNREPUGAC-QPXQOZNCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-(2-methylpropyl)-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: (3S,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-(2-methylpropyl)-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: 164251036
• PubChem CID: 16398503

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88616574
• LogD (pH = 7.4): 2.6132138
• Log P: 3.4830256
• 摩尔折射率: 113.3486 cm^3
• 极化性: 43.85745 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.530463

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds