(3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

• ChemBase编号: 202737
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3c(cc(cc3)C)C)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C25H25N3O3/c1-13-7-9-18(15(3)11-13)28-22(29)20-19-5-4-10-27(19)25(21(20)23(28)30)16-12-14(2)6-8-17(16)26-24(25)31/h6-9,11-12,19-21H,4-5,10H2,1-3H3,(H,26,31)/t19-,20+,21-,25+/m0/s1
• InChIKey: WVCQVSWAKIRRIC-UGCAPWQASA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• IUPAC传统名: (3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methyl-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

登记号

• PubChem SID: 164258647
• PubChem CID: 11875663

理论计算性质

• Acid pKa: 11.488891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2316464
• LogD (pH = 7.4): 2.9796686
• Log P: 3.5971723
• 摩尔折射率: 118.0809 cm^3
• 极化性: 44.699562 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 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