2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 413872
• 分子式: C25H30F3N3O2
• 平均质量: 461.5198096
• 单一同位素质量: 461.22901188
• SMILES: c1(c(=O)[nH]c(cc1)CN1C2CC(C1)(CC(C2)(C)C)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CC2(CC1CC(C2)(C)C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O2/c1-23(2)10-19-11-24(3,14-23)15-31(19)13-18-7-8-20(22(33)30-18)21(32)29-12-16-5-4-6-17(9-16)25(26,27)28/h4-9,19H,10-15H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: SZLVDZUHOYZGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: 2-oxo-N-[3-(trifluoromethyl)benzyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.230414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5063207
• LogD (pH = 7.4): 2.1063051
• Log P: 3.4456353
• 摩尔折射率: 123.0894 cm^3
• 极化性: 45.743706 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.48
• LOG S: -6.57
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5