(3S,3'aR,8'aS,8'bS)-2'-(3-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: 203658
• 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)c3cc(Br)ccc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)C
• Canonical SMILES: Brc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C24H22BrN3O3/c1-12-9-13(2)20-16(10-12)24(23(31)26-20)19-18(17-7-4-8-27(17)24)21(29)28(22(19)30)15-6-3-5-14(25)11-15/h3,5-6,9-11,17-19H,4,7-8H2,1-2H3,(H,26,31)/t17-,18+,19-,24+/m0/s1
• InChIKey: NQLABAYKZOEHRK-UAKAABGRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(3-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'-(3-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: 164259568
• PubChem CID: 16400854

理论计算性质

• Acid pKa: 11.490971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4549938
• LogD (pH = 7.4): 3.2084153
• Log P: 3.8525035
• 摩尔折射率: 120.6625 cm^3
• 极化性: 45.713665 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