(3S,3'aR,8'aS,8'bS)-6,7-dimethyl-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: 209860
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)C)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C25H25N3O3/c1-13-6-9-16(10-7-13)28-22(29)19-18-5-4-12-27(18)25(20(19)23(28)30)17-11-8-14(2)15(3)21(17)26-24(25)31/h6-11,18-20H,4-5,12H2,1-3H3,(H,26,31)/t18-,19+,20-,25+/m0/s1
• InChIKey: NXZSRMPTWNKCNO-PBQROFAYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-6,7-dimethyl-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)-6,7-dimethyl-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: 164265770
• PubChem CID: 11876410

理论计算性质

• Acid pKa: 11.481328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2446839
• LogD (pH = 7.4): 2.9903092
• Log P: 3.5971723
• 摩尔折射率: 118.0809 cm^3
• 极化性: 44.699703 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

• 分类: Derivatives & analogs of Natural Compounds