N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 474890
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cc(F)ccc1)C1CCCCCC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H25FN2O2/c20-15-7-5-6-14(10-15)11-18(23)21-16-12-19(24)22(13-16)17-8-3-1-2-4-9-17/h5-7,10,16-17H,1-4,8-9,11-13H2,(H,21,23)
• InChIKey: CHYUMBKZAZQQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenyl)acetamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.927999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6579163
• LogD (pH = 7.4): 2.6579163
• Log P: 2.6579163
• 摩尔折射率: 90.0169 cm^3
• 极化性: 34.8986 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: 3.9
• LOG S: -4.05
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4