(3aR,6aS)-5-methyl-4,6-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 417185
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1c(CN3CCCCC3)cccc1)C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-22-18(25)15-12-24(13-16(15)19(22)26)20(27)21-17-8-4-3-7-14(17)11-23-9-5-2-6-10-23/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3,(H,21,27)/t15-,16+
• InChIKey: NHJGTGUVSNJUNH-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.951627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8893132
• LogD (pH = 7.4): -0.12506475
• Log P: 0.9083146
• 摩尔折射率: 103.4297 cm^3
• 极化性: 39.079865 Å^3
• 极化表面积: 72.96 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: 0.64
• LOG S: -2.45
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3