(3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-7-chloro-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: 208288
• 分子式: C24H20ClN3O4
• 平均质量: 449.8863
• 单一同位素质量: 449.11423382
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(c2ccc(cc2)C(=O)C)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C24H20ClN3O4/c1-12(29)13-7-9-14(10-8-13)28-21(30)18-17-6-3-11-27(17)24(19(18)22(28)31)15-4-2-5-16(25)20(15)26-23(24)32/h2,4-5,7-10,17-19H,3,6,11H2,1H3,(H,26,32)/t17-,18+,19-,24+/m0/s1
• InChIKey: YHJKICWWUXNAON-UAKAABGRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-7-chloro-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-acetylphenyl)-7-chloro-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: 164264198
• PubChem CID: 16402176

理论计算性质

• Acid pKa: 11.216896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4462017
• LogD (pH = 7.4): 2.1922803
• Log P: 2.2186003
• 摩尔折射率: 118.1649 cm^3
• 极化性: 45.071667 Å^3
• 极化表面积: 86.79 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 (6:1)
• 分类: Derivatives & analogs of Natural Compounds