N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 789537
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)C2CCC2)CC1)C)F)C
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C19H27FN2O/c1-13-6-7-17(14(2)18(13)20)12-22-9-8-15(11-22)10-21-19(23)16-4-3-5-16/h6-7,15-16H,3-5,8-12H2,1-2H3,(H,21,23)
• InChIKey: HPTSHLNWRCEUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.218216
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42385125
• LogD (pH = 7.4): 2.1491532
• Log P: 3.3961654
• 摩尔折射率: 91.8435 cm^3
• 极化性: 35.04153 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5