1-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 561104
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cn1cc(ccc1=O)C(F)(F)F)C
• InChI: InChI=1S/C16H22F3N3O2/c1-20(2)13-5-3-4-8-21(10-13)15(24)11-22-9-12(16(17,18)19)6-7-14(22)23/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: FSXCHTOPXNKHBS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.279167
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3051481
• LogD (pH = 7.4): -0.7114825
• Log P: 0.8954969
• 摩尔折射率: 85.688 cm^3
• 极化性: 31.527609 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.11
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4