2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 405311
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-4-20-22(23(32)28-14-17-8-6-9-18(13-17)24(25,26)27)21(31)12-16(3)30(20)15-19-10-7-11-29(19)5-2/h6,8-9,12-13,19H,4-5,7,10-11,14-15H2,1-3H3,(H,28,32)
• InChIKey: LYXZHQZLVYVMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-N-[3-(trifluoromethyl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.901577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0734756
• LogD (pH = 7.4): 2.8036153
• Log P: 4.0307827
• 摩尔折射率: 122.4317 cm^3
• 极化性: 44.627434 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.37
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5