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

• ChemBase编号: 649094
• 分子式: C17H19ClN2O5
• 平均质量: 366.79616
• 单一同位素质量: 366.0982494
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1c(cc(cc1)O)Cl
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1Cl)O
• InChI: InChI=1S/C17H19ClN2O5/c1-4-17(16(24)25-3)12-11(14(22)20(2)15(12)23)13(19-17)9-6-5-8(21)7-10(9)18/h5-7,11-13,19,21H,4H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: MOROHWCRXAGDHB-HPTBWKMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.753022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1769345
• LogD (pH = 7.4): 1.4506537
• Log P: 1.4747518
• 摩尔折射率: 88.9521 cm^3
• 极化性: 35.297615 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 1.88
• LOG S: -2.9
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4