1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 390234
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1c(c(CN2C(C(=O)NC)CCC2)cc2c1ccc(c2)C)c1ccc(cc1)F
• Canonical SMILES: CNC(=O)C1CCCN1Cc1cc2cc(C)ccc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O/c1-15-5-10-20-17(12-15)13-18(14-27-11-3-4-21(27)23(28)25-2)22(26-20)16-6-8-19(24)9-7-16/h5-10,12-13,21H,3-4,11,14H2,1-2H3,(H,25,28)
• InChIKey: YHDYZNPMWXBFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: 1-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-N-methylprolinamide

理论计算性质

JChem

• Acid pKa: 15.247858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6871493
• LogD (pH = 7.4): 3.4605634
• Log P: 4.273967
• 摩尔折射率: 108.6336 cm^3
• 极化性: 44.238388 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4