N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclopropanecarboxamide

• ChemBase编号: 683992
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: N1(C(=O)CC(NC(=O)C2CC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H17FN2O2/c16-12-3-1-2-10(6-12)8-18-9-13(7-14(18)19)17-15(20)11-4-5-11/h1-3,6,11,13H,4-5,7-9H2,(H,17,20)
• InChIKey: IZFHQALZTGOVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclopropanecarboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.664197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0840067
• LogD (pH = 7.4): 1.0840067
• Log P: 1.0840067
• 摩尔折射率: 71.6916 cm^3
• 极化性: 27.56499 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4