methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-3-(4-methoxy-2-methylphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 390772
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(cc(cc1)OC)C)(C(=O)OC)CO
• Canonical SMILES: COc1ccc(c(c1)C)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CO)C(=O)OC
• InChI: InChI=1S/C18H22N2O6/c1-9-7-10(25-3)5-6-11(9)14-12-13(16(23)20(2)15(12)22)18(8-21,19-14)17(24)26-4/h5-7,12-14,19,21H,8H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: URUYCBDYKMZPDY-UHQDVWGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-3-(4-methoxy-2-methylphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1S,3S,3aR,6aS)-1-(hydroxymethyl)-3-(4-methoxy-2-methylphenyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1S*,3S*,3aR*,6aS*)-1-(hydroxymethyl)-3-(4-methoxy-2-methylphenyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.913126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34743616
• LogD (pH = 7.4): -0.045021847
• Log P: -0.039409705
• 摩尔折射率: 90.6905 cm^3
• 极化性: 35.853096 Å^3
• 极化表面积: 105.17 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: 2
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5