methyl (1S,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3-(pyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 680645
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)c1ccncc1
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-23-17(24)14-15(18(23)25)20(19(26)27-2,13-6-4-3-5-7-13)22-16(14)12-8-10-21-11-9-12/h3-11,14-16,22H,1-2H3/t14-,15-,16-,20-/m1/s1
• InChIKey: HFFQFGSXKQPAIU-AXHMDWHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3-(pyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3-(pyridin-4-yl)-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-5-methyl-4,6-dioxo-1-phenyl-3-pyridin-4-yloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.924119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6409661
• LogD (pH = 7.4): 0.7993138
• Log P: 0.80174285
• 摩尔折射率: 95.3495 cm^3
• 极化性: 37.727875 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.07
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4