(3S,3'aR,8'aS,8'bS)-2'-phenyl-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: 194544
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H19N3O3/c26-19-17-16-11-6-12-24(16)22(14-9-4-5-10-15(14)23-21(22)28)18(17)20(27)25(19)13-7-2-1-3-8-13/h1-5,7-10,16-18H,6,11-12H2,(H,23,28)/t16-,17+,18-,22+/m0/s1
• InChIKey: CBVABNCXHHQEEV-RQXXJAGISA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-phenyl-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'-phenyl-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: 164250454
• PubChem CID: 11874741

理论计算性质

• Acid pKa: 11.468693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21646954
• LogD (pH = 7.4): 1.5123483
• Log P: 2.0569081
• 摩尔折射率: 102.9573 cm^3
• 极化性: 39.410637 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