(3S,3'aR,8'aS,8'bS)-7-chloro-2'-(4-methoxyphenyl)-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: 209757
• 分子式: C24H22ClN3O4
• 平均质量: 451.90218
• 单一同位素质量: 451.12988388
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1Cl)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2Cl
• InChI: InChI=1S/C24H22ClN3O4/c1-12-10-15-20(16(25)11-12)26-23(31)24(15)19-18(17-4-3-9-27(17)24)21(29)28(22(19)30)13-5-7-14(32-2)8-6-13/h5-8,10-11,17-19H,3-4,9H2,1-2H3,(H,26,31)/t17-,18+,19-,24+/m0/s1
• InChIKey: XTTCLIVISRVZBY-UAKAABGRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-7-chloro-2'-(4-methoxyphenyl)-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)-7-chloro-2'-(4-methoxyphenyl)-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: 164265667
• PubChem CID: 16402940

理论计算性质

• Acid pKa: 11.282733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.468769
• LogD (pH = 7.4): 2.8587563
• Log P: 3.016703
• 摩尔折射率: 119.2665 cm^3
• 极化性: 45.61351 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: Stereoisomers (9:1)
• 分类: Derivatives & analogs of Natural Compounds