6-(3,5-difluorophenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 837902
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cc(cc(c2)F)F)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C21H25F2N3O/c1-14(2)12-26-6-5-15(13-26)10-25-21(27)16-3-4-20(24-11-16)17-7-18(22)9-19(23)8-17/h3-4,7-9,11,14-15H,5-6,10,12-13H2,1-2H3,(H,25,27)
• InChIKey: FMGYMKYHMRHEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-difluorophenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(3,5-difluorophenyl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-(3,5-difluorophenyl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.920023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029480522
• LogD (pH = 7.4): 1.039664
• Log P: 3.4770675
• 摩尔折射率: 102.3867 cm^3
• 极化性: 39.890266 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6