N-[(3R,4S)-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 314977
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3/c1-8(2)11-6-22(7-12(11)20-9(3)23)15(25)10-4-5-13(16(17,18)19)21-14(10)24/h4-5,8,11-12H,6-7H2,1-3H3,(H,20,23)(H,21,24)/t11-,12+/m1/s1
• InChIKey: SHWPFUXFXUNFES-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.643202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.439102
• LogD (pH = 7.4): 2.4366958
• Log P: 2.439133
• 摩尔折射率: 84.1952 cm^3
• 极化性: 31.22804 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4