(3S,3'aR,8'aS,8'bS)-5-bromo-2'-(4-methylphenyl)-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: 201867
• 分子式: C23H20BrN3O3
• 平均质量: 466.3272
• 单一同位素质量: 465.06880352
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)C)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C23H20BrN3O3/c1-12-4-7-14(8-5-12)27-20(28)18-17-3-2-10-26(17)23(19(18)21(27)29)15-11-13(24)6-9-16(15)25-22(23)30/h4-9,11,17-19H,2-3,10H2,1H3,(H,25,30)/t17-,18+,19-,23+/m0/s1
• InChIKey: HXFHKRCYRGMGFS-QPXQOZNCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-5-bromo-2'-(4-methylphenyl)-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)-5-bromo-2'-(4-methylphenyl)-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: 164257777
• PubChem CID: 16399948

理论计算性质

• Acid pKa: 11.465674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2703884
• LogD (pH = 7.4): 3.283742
• Log P: 3.339082
• 摩尔折射率: 115.6213 cm^3
• 极化性: 43.959064 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