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

• ChemBase编号: 629582
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@@H]([C@H](C1)NC(=O)CO)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c1-9(2)11-6-21(7-12(11)20-14(23)8-22)13-5-10(3-4-19-13)15(16,17)18/h3-5,9,11-12,22H,6-8H2,1-2H3,(H,20,23)/t11-,12+/m1/s1
• InChIKey: JBKIIASWJVAVDR-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.383534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.058063
• LogD (pH = 7.4): 1.6793233
• Log P: 1.6996512
• 摩尔折射率: 79.8453 cm^3
• 极化性: 29.447763 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.07
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5