(3S,3'aR,8'aS,8'bS)-5-methoxy-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: 200955
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)C)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H23N3O4/c1-13-5-7-14(8-6-13)27-21(28)19-18-4-3-11-26(18)24(20(19)22(27)29)16-12-15(31-2)9-10-17(16)25-23(24)30/h5-10,12,18-20H,3-4,11H2,1-2H3,(H,25,30)/t18-,19+,20-,24+/m0/s1
• InChIKey: BKDAMORCXLZHLW-CMCWBKRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-5-methoxy-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-methoxy-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: 164256865
• PubChem CID: 11875388

理论计算性质

• Acid pKa: 11.493421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51153225
• LogD (pH = 7.4): 2.107639
• Log P: 2.4126582
• 摩尔折射率: 114.4617 cm^3
• 极化性: 43.70138 Å^3
• 极化表面积: 78.95 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

• 分类: Derivatives & analogs of Natural Compounds