1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 350071
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: c1(c(=O)n(CC(=O)N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3/c17-16(18,19)11-2-1-5-20(15(11)23)8-14(22)21-6-9-10(7-21)13-4-3-12(9)24-13/h1-2,5,9-10,12-13H,3-4,6-8H2/t9-,10+,12+,13-
• InChIKey: DDMIZHHVLUEEHB-QZHINBJYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.28715
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15144289
• LogD (pH = 7.4): 0.1514429
• Log P: 0.1514429
• 摩尔折射率: 79.4471 cm^3
• 极化性: 29.382889 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.27
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3