(3S,3'aR,8'aS,8'bS)-2'-(2-bromophenyl)-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: 203451
• 分子式: C24H22BrN3O3
• 平均质量: 480.35378
• 单一同位素质量: 479.08445358
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3c(Br)cccc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1Br
• InChI: InChI=1S/C24H22BrN3O3/c1-12-10-13(2)20-14(11-12)24(23(31)26-20)19-18(17-8-5-9-27(17)24)21(29)28(22(19)30)16-7-4-3-6-15(16)25/h3-4,6-7,10-11,17-19H,5,8-9H2,1-2H3,(H,26,31)/t17-,18+,19-,24+/m0/s1
• InChIKey: VHRVRCNNHQEDOV-UAKAABGRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2-bromophenyl)-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-bromophenyl)-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: 164259361
• PubChem CID: 16400746

理论计算性质

• Acid pKa: 11.473324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4871639
• LogD (pH = 7.4): 3.23511
• Log P: 3.8525035
• 摩尔折射率: 120.6625 cm^3
• 极化性: 45.71847 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