(3'aS,6'aR)-3'-benzyl-5-chloro-7-methyl-5'-(2-phenylethyl)-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: 213013
• 分子式: C29H26ClN3O3
• 平均质量: 499.98804
• 单一同位素质量: 499.16626939
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: Clc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccccc1)C(=O)N2
• InChI: InChI=1S/C29H26ClN3O3/c1-17-14-20(30)16-21-25(17)31-28(36)29(21)24-23(22(32-29)15-19-10-6-3-7-11-19)26(34)33(27(24)35)13-12-18-8-4-2-5-9-18/h2-11,14,16,22-24,32H,12-13,15H2,1H3,(H,31,36)/t22?,23-,24+,29?/m1/s1
• InChIKey: GQWZWBHCJPUACB-WRWAZOQGSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-benzyl-5-chloro-7-methyl-5'-(2-phenylethyl)-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'-benzyl-5-chloro-7-methyl-5'-(2-phenylethyl)-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: 164268923
• PubChem CID: 16404800

理论计算性质

• Acid pKa: 12.569775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3464952
• LogD (pH = 7.4): 4.0777416
• Log P: 4.753839
• 摩尔折射率: 138.9252 cm^3
• 极化性: 53.371258 Å^3
• 极化表面积: 78.51 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