methyl 3-{[(3aR,6aS)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-4-methoxybenzoate

• ChemBase编号: 406649
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1cc(C(=O)OC)ccc1OC)C2
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)OC
• InChI: InChI=1S/C17H19N3O6/c1-19-14(21)10-7-20(8-11(10)15(19)22)17(24)18-12-6-9(16(23)26-3)4-5-13(12)25-2/h4-6,10-11H,7-8H2,1-3H3,(H,18,24)/t10-,11+
• InChIKey: YBJIIVRVWIBDRF-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(3aR,6aS)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-4-methoxybenzoate
• IUPAC传统名: methyl 3-[(3aR,6aS)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonylamino]-4-methoxybenzoate
• 别名: methyl 4-methoxy-3-({[(3aR*,6aS*)-5-methyl-4,6-dioxohexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.672539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.037642915
• LogD (pH = 7.4): -0.037664667
• Log P: -0.037642635
• 摩尔折射率: 91.2335 cm^3
• 极化性: 34.31863 Å^3
• 极化表面积: 105.25 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: 0.49
• LOG S: -2.25
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 4