methyl (1S,3S,3aR,6aS)-5-methyl-3-(6-methylpyridin-2-yl)-4,6-dioxo-1-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 696248
• 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)c1ccccc1)c1nc(ccc1)C
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-12-8-7-11-14(22-12)17-15-16(19(26)24(2)18(15)25)21(23-17,20(27)28-3)13-9-5-4-6-10-13/h4-11,15-17,23H,1-3H3/t15-,16-,17-,21-/m1/s1
• InChIKey: REUSFZANHQLEGI-BZLDKRAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-5-methyl-3-(6-methylpyridin-2-yl)-4,6-dioxo-1-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-5-methyl-3-(6-methylpyridin-2-yl)-4,6-dioxo-1-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-5-methyl-3-(6-methylpyridin-2-yl)-4,6-dioxo-1-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.881051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0738423
• LogD (pH = 7.4): 1.1654719
• Log P: 1.1667742
• 摩尔折射率: 99.4939 cm^3
• 极化性: 39.490627 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: 1.09
• LOG S: -1.6
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4