1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 658850
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)12-3-4-15(23)21(6-12)9-16(24)22-7-13-10-1-2-11(5-10)14(13)8-22/h3-4,6,10-11,13-14H,1-2,5,7-9H2/t10-,11+,13-,14+
• InChIKey: ZNGRKRSQGMVUHW-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.288794
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1936173
• LogD (pH = 7.4): 1.1936173
• Log P: 1.1936173
• 摩尔折射率: 82.4347 cm^3
• 极化性: 30.418922 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3