3-[(3-carbamoylphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-1-carboxamide

• ChemBase编号: 504197
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)NCCc2c(F)cccc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)NCCc1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c22-19-7-2-1-5-17(19)8-10-24-21(27)25-11-9-16(14-25)12-15-4-3-6-18(13-15)20(23)26/h1-7,13,16H,8-12,14H2,(H2,23,26)(H,24,27)
• InChIKey: YMUYIOGZYVZCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carbamoylphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-[(3-carbamoylphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-1-carboxamide
• 别名: 3-[3-(aminocarbonyl)benzyl]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.662813
• LogD (pH = 7.4): 2.662814
• Log P: 2.662814
• 摩尔折射率: 103.2037 cm^3
• 极化性: 38.766346 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.48
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6