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

• ChemBase编号: 316608
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CC(NC(=O)C2(COC)CCC2)C1)CCc1ccc(F)cc1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O3/c1-25-13-19(8-2-9-19)18(24)21-16-11-17(23)22(12-16)10-7-14-3-5-15(20)6-4-14/h3-6,16H,2,7-13H2,1H3,(H,21,24)
• InChIKey: BXBRIMFVYPVAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.030573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7356061
• LogD (pH = 7.4): 1.7356062
• Log P: 1.7356062
• 摩尔折射率: 92.0745 cm^3
• 极化性: 35.62094 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7