(3S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-(1H-indol-3-ylmethyl)-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: 209322
• 分子式: C28H21ClN4O3
• 平均质量: 496.94434
• 单一同位素质量: 496.13021823
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H21ClN4O3/c29-16-9-11-17(12-10-16)33-25(34)23-22(13-15-14-30-20-7-3-1-5-18(15)20)32-28(24(23)26(33)35)19-6-2-4-8-21(19)31-27(28)36/h1-12,14,22-24,30,32H,13H2,(H,31,36)/t22?,23-,24+,28-/m1/s1
• InChIKey: QFXWXDZTHUYYEM-IDJIOEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aS,6'aR)-5'-(4-chlorophenyl)-3'-(1H-indol-3-ylmethyl)-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'aS,6'aR)-5'-(4-chlorophenyl)-3'-(1H-indol-3-ylmethyl)-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: 164265232
• PubChem CID: 16402719

理论计算性质

• Acid pKa: 11.523532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3718134
• LogD (pH = 7.4): 3.0969193
• Log P: 3.9840035
• 摩尔折射率: 135.3805 cm^3
• 极化性: 53.10381 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

• 分类: Derivatives & analogs of Natural Compounds