N,N-dimethyl-2-[methyl({[(2R,5S)-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}oxolan-2-yl]methyl})amino]acetamide

• ChemBase编号: 824006
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: C(c1ncc(C[C@H]2O[C@@H](CN(CC(=O)N(C)C)C)CC2)cc1)(F)(F)F
• Canonical SMILES: CN(CC(=O)N(C)C)C[C@H]1CC[C@H](O1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O2/c1-22(2)16(24)11-23(3)10-14-6-5-13(25-14)8-12-4-7-15(21-9-12)17(18,19)20/h4,7,9,13-14H,5-6,8,10-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: DJWLIXBDGXRSMF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[(2R,5S)-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}oxolan-2-yl]methyl})amino]acetamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[(2R,5S)-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}oxolan-2-yl]methyl})amino]acetamide
• 别名: N~1~,N~1~,N~2~-trimethyl-N~2~-[((2R*,5S*)-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}tetrahydrofuran-2-yl)methyl]glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.094155036
• LogD (pH = 7.4): 1.6129173
• Log P: 1.8460791
• 摩尔折射率: 88.4256 cm^3
• 极化性: 33.42675 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6