2-hydroxy-N-[(3R,4S)-4-(propan-2-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 750836
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2/c1-10(2)12-7-22(8-13(12)21-15(24)9-23)6-11-3-4-14(20-5-11)16(17,18)19/h3-5,10,12-13,23H,6-9H2,1-2H3,(H,21,24)/t12-,13+/m1/s1
• InChIKey: DVOITJYMQDZOTO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-4-(propan-2-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-4-isopropyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-((3R*,4S*)-4-isopropyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.094118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.090013
• LogD (pH = 7.4): 0.66716385
• Log P: 1.3243968
• 摩尔折射率: 83.2739 cm^3
• 极化性: 31.612679 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6