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

• ChemBase编号: 576895
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N2O7/c1-20-15(23)12-13(16(20)24)18(17(25)27-3,8-11(22)26-2)19-14(12)9-4-6-10(21)7-5-9/h4-7,12-14,19,21H,8H2,1-3H3/t12-,13-,14-,18-/m1/s1
• InChIKey: RDQXKJKITLRNRE-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28451756
• LogD (pH = 7.4): -0.15328749
• Log P: -0.14773303
• 摩尔折射率: 90.4278 cm^3
• 极化性: 36.060314 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: 0.05
• LOG S: -2.71
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 6