N-[(3R,4S)-4-cyclopropyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 364157
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-9-4-11(16(17,18)19)5-14(20-9)22-6-12(10-2-3-10)13(7-22)21-15(24)8-23/h4-5,10,12-13,23H,2-3,6-8H2,1H3,(H,21,24)/t12-,13+/m1/s1
• InChIKey: JDUJWNMXOAZBMT-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08146451
• LogD (pH = 7.4): 1.2570513
• Log P: 1.3672955
• 摩尔折射率: 82.6346 cm^3
• 极化性: 30.492485 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: 2.82
• LOG S: -4.11
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5