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

• ChemBase编号: 607319
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1cc(C(=O)OC)ccc1)(C(=O)OC)CO
• Canonical SMILES: COC(=O)c1cccc(c1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(CO)C(=O)OC
• InChI: InChI=1S/C18H20N2O7/c1-20-14(22)11-12(15(20)23)18(8-21,17(25)27-3)19-13(11)9-5-4-6-10(7-9)16(24)26-2/h4-7,11-13,19,21H,8H2,1-3H3/t11-,12-,13-,18-/m1/s1
• InChIKey: RSWXJQFAEGDMJD-JJFYZRJRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58544004
• LogD (pH = 7.4): -0.39474738
• Log P: -0.39168286
• 摩尔折射率: 91.2114 cm^3
• 极化性: 36.04675 Å^3
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 6