(3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-5-bromo-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: 200710
• 分子式: C24H20BrN3O4
• 平均质量: 494.3373
• 单一同位素质量: 493.06371814
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: Brc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H20BrN3O4/c1-12(29)13-4-7-15(8-5-13)28-21(30)19-18-3-2-10-27(18)24(20(19)22(28)31)16-11-14(25)6-9-17(16)26-23(24)32/h4-9,11,18-20H,2-3,10H2,1H3,(H,26,32)/t18-,19+,20-,24+/m0/s1
• InChIKey: GCHIRDLXNRFFTK-CMCWBKRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(4-acetylphenyl)-5-bromo-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)-5-bromo-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: 164256620
• PubChem CID: 16399697

理论计算性质

• Acid pKa: 11.459305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9221922
• LogD (pH = 7.4): 2.3730087
• Log P: 2.3833082
• 摩尔折射率: 120.9829 cm^3
• 极化性: 45.972744 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds