(3aR,6aS)-5-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 492894
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(C2)Cc1c(nc2c(c1)ccc(c2)C)c1cc(ccc1)C
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C24H23N3O2/c1-14-4-3-5-17(8-14)22-18(10-16-7-6-15(2)9-21(16)25-22)11-27-12-19-20(13-27)24(29)26-23(19)28/h3-10,19-20H,11-13H2,1-2H3,(H,26,28,29)/t19-,20+
• InChIKey: DXKQGJZGNMYPCR-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 9.995849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33037877
• LogD (pH = 7.4): 1.6579869
• Log P: 3.170931
• 摩尔折射率: 111.8258 cm^3
• 极化性: 45.721256 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3