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

• ChemBase编号: 415392
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)c1ccncc1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccncc1
• InChI: InChI=1S/C21H21N3O4/c1-24-18(25)15-16(19(24)26)21(20(27)28-2,12-13-6-4-3-5-7-13)23-17(15)14-8-10-22-11-9-14/h3-11,15-17,23H,12H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: AVNSZDUCRGAOLD-BZLDKRAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.588101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54423994
• LogD (pH = 7.4): 1.0768598
• Log P: 1.090404
• 摩尔折射率: 100.1045 cm^3
• 极化性: 39.568516 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.46
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5