3-(dimethylamino)-N-(3-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 548218
• 分子式: C14H20FN3O
• 平均质量: 265.3265032
• 单一同位素质量: 265.1590405
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(cc(c1)F)NC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C14H20FN3O/c1-10-6-11(15)8-12(7-10)16-14(19)18-5-4-13(9-18)17(2)3/h6-8,13H,4-5,9H2,1-3H3,(H,16,19)
• InChIKey: VNERLXSODHCMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-(3-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-(3-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-(3-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.880171
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1475242
• LogD (pH = 7.4): 0.5233457
• Log P: 1.9477324
• 摩尔折射率: 75.2344 cm^3
• 极化性: 27.782356 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2