1-cyclopropyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 496333
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(c2c(F)cccc2)CCCC1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C20H25FN2O2/c21-17-6-2-1-5-16(17)20(9-3-4-10-20)13-22-19(25)14-11-18(24)23(12-14)15-7-8-15/h1-2,5-6,14-15H,3-4,7-13H2,(H,22,25)
• InChIKey: HHOZOAYKFBRQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.041717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.229238
• LogD (pH = 7.4): 2.229238
• Log P: 2.229238
• 摩尔折射率: 93.0241 cm^3
• 极化性: 36.014153 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: 2.17
• LOG S: -3.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5