N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 539577
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C1(C(C1C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c1-19(2)17(20(19,3)4)18(25)22-15-11-16(24)23(12-15)10-9-13-5-7-14(21)8-6-13/h5-8,15,17H,9-12H2,1-4H3,(H,22,25)
• InChIKey: RIYBDHJNAHZBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5468
• LogD (pH = 7.4): 2.5468004
• Log P: 2.5468004
• 摩尔折射率: 94.494 cm^3
• 极化性: 36.735832 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5