(3aR,6aS)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 514032
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1c3nc(ccc3ccc1)C)C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H18N4O3/c1-10-6-7-11-4-3-5-14(15(11)19-10)20-18(25)22-8-12-13(9-22)17(24)21(2)16(12)23/h3-7,12-13H,8-9H2,1-2H3,(H,20,25)/t12-,13+
• InChIKey: NDUOIWHALPUTFV-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.764389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39182827
• LogD (pH = 7.4): 0.4053826
• Log P: 0.4055765
• 摩尔折射率: 91.2578 cm^3
• 极化性: 35.60334 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.0
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 1