(3S,3'aR,8'aS,8'bS)-2'-(2-bromo-4-methylphenyl)-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: 202336
• 分子式: C25H24BrN3O3
• 平均质量: 494.38036
• 单一同位素质量: 493.10010364
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3c(cc(cc3)C)Br)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)Br)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C25H24BrN3O3/c1-12-6-7-17(16(26)11-12)29-22(30)19-18-5-4-8-28(18)25(20(19)23(29)31)15-10-13(2)9-14(3)21(15)27-24(25)32/h6-7,9-11,18-20H,4-5,8H2,1-3H3,(H,27,32)/t18-,19+,20-,25+/m0/s1
• InChIKey: ZRHMLGJKDVBCGP-PBQROFAYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2-bromo-4-methylphenyl)-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'-(2-bromo-4-methylphenyl)-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: 164258246
• PubChem CID: 16400099

理论计算性质

• Acid pKa: 11.476078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9869603
• LogD (pH = 7.4): 3.7372937
• Log P: 4.365925
• 摩尔折射率: 125.7037 cm^3
• 极化性: 47.47289 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