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

• ChemBase编号: 588303
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@H]2C(=O)OC)c1cnc(Oc2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H19N3O5/c1-23-18(24)14-15(19(23)25)17(20(26)27-2)22-16(14)11-8-9-13(21-10-11)28-12-6-4-3-5-7-12/h3-10,14-17,22H,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: XMKWBALQSAHWQI-YYIAUSFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-(6-phenoxypyridin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-(6-phenoxypyridin-3-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-5-methyl-4,6-dioxo-3-(6-phenoxypyridin-3-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.083393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79607207
• LogD (pH = 7.4): 1.0906461
• Log P: 1.0960566
• 摩尔折射率: 97.3265 cm^3
• 极化性: 38.49546 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.91
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5