N-(adamantan-2-yl)-6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 647569
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H32FN3O2/c29-23-3-1-19(2-4-23)20-7-9-32(10-8-20)16-24-5-6-25(27(33)30-24)28(34)31-26-21-12-17-11-18(14-21)15-22(26)13-17/h1-7,17-18,21-22,26H,8-16H2,(H,30,33)(H,31,34)
• InChIKey: RKQXSBHPKUFUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-yl)-6-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-2-adamantyl-6-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5752053
• LogD (pH = 7.4): 3.1131763
• Log P: 3.3635027
• 摩尔折射率: 133.0763 cm^3
• 极化性: 50.142265 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.76
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5