methyl (2S,4S)-4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 690288
• 分子式: C14H16F3N3O4
• 平均质量: 347.2897496
• 单一同位素质量: 347.10929067
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O4/c1-20-6-7(5-9(20)13(23)24-2)18-11(21)8-3-4-10(14(15,16)17)19-12(8)22/h3-4,7,9H,5-6H2,1-2H3,(H,18,21)(H,19,22)/t7-,9-/m0/s1
• InChIKey: FNGFCMGHMCUHMB-CBAPKCEASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-amido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-amido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-({[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]carbonyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.65929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4858712
• LogD (pH = 7.4): 1.8280574
• Log P: 1.8371608
• 摩尔折射率: 76.957 cm^3
• 极化性: 28.755075 Å^3
• 极化表面积: 91.76 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: 6
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.11
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4