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

• ChemBase编号: 563888
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1c(cc(cc1)F)Cl
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O4/c1-4-17(16(24)25-3)12-11(14(22)21(2)15(12)23)13(20-17)9-6-5-8(19)7-10(9)18/h5-7,11-13,20H,4H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: LMHZLPKIZKRPGU-HPTBWKMGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(2-chloro-4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1-ethyl-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.70827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6659712
• LogD (pH = 7.4): 1.9166701
• Log P: 1.9210192
• 摩尔折射率: 87.1876 cm^3
• 极化性: 34.40421 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4