(3S,3'aR,8'aS,8'bS)-2'-(4-methoxyphenyl)-5,7-dimethyl-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: 202516
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C25H25N3O4/c1-13-11-14(2)21-17(12-13)25(24(31)26-21)20-19(18-5-4-10-27(18)25)22(29)28(23(20)30)15-6-8-16(32-3)9-7-15/h6-9,11-12,18-20H,4-5,10H2,1-3H3,(H,26,31)/t18-,19+,20-,25+/m0/s1
• InChIKey: DOWVCTKRIAKAPM-PBQROFAYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(4-methoxyphenyl)-5,7-dimethyl-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'-(4-methoxyphenyl)-5,7-dimethyl-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: 164258426
• PubChem CID: 16400202

理论计算性质

• Acid pKa: 11.497658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49946132
• LogD (pH = 7.4): 2.2572494
• Log P: 2.9260795
• 摩尔折射率: 119.5029 cm^3
• 极化性: 45.46366 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 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