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

• ChemBase编号: 437467
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCC(C)C)CCc1ccc(F)cc1
• Canonical SMILES: CC(CCCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O2/c1-14(2)4-3-5-18(23)21-17-12-19(24)22(13-17)11-10-15-6-8-16(20)9-7-15/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,21,23)
• InChIKey: TWNIPDYYXJQCSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9141326
• LogD (pH = 7.4): 2.9141326
• Log P: 2.9141326
• 摩尔折射率: 92.0259 cm^3
• 极化性: 35.6206 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8