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

• ChemBase编号: 473835
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(c(c1)C)O)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C18H22N2O5/c1-8-6-10(7-9(2)14(8)21)13-11-12(16(23)20(4)15(11)22)18(3,19-13)17(24)25-5/h6-7,11-13,19,21H,1-5H3/t11-,12-,13-,18-/m1/s1
• InChIKey: WXLPTZLTUMQLKX-JJFYZRJRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.205525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7404104
• LogD (pH = 7.4): 1.3565805
• Log P: 1.3750275
• 摩尔折射率: 89.7057 cm^3
• 极化性: 35.049397 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.2
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3