(3S,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-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: 203181
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(c(cc3)C)C)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H27N3O3/c1-13-10-16(4)22-18(11-13)26(25(32)27-22)21-20(19-6-5-9-28(19)26)23(30)29(24(21)31)17-8-7-14(2)15(3)12-17/h7-8,10-12,19-21H,5-6,9H2,1-4H3,(H,27,32)/t19-,20+,21-,26+/m0/s1
• InChIKey: ZFBLLOHUXHPSMJ-KKPNIWNPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-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'-(3,4-dimethylphenyl)-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: 164259091
• PubChem CID: 16400581

理论计算性质

• Acid pKa: 11.495836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.651892
• LogD (pH = 7.4): 3.4138453
• Log P: 4.110594
• 摩尔折射率: 123.1221 cm^3
• 极化性: 46.462822 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