(2S,4S)-4-amino-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 747276
• 分子式: C13H15F3N4O3
• 平均质量: 332.2784096
• 单一同位素质量: 332.10962502
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(nc1O)C(F)(F)F)N
• InChI: InChI=1S/C13H15F3N4O3/c1-18-11(22)8-4-6(17)5-20(8)12(23)7-2-3-9(13(14,15)16)19-10(7)21/h2-3,6,8H,4-5,17H2,1H3,(H,18,22)(H,19,21)/t6-,8-/m0/s1
• InChIKey: YGOGGNHNLGEOGJ-XPUUQOCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.756834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4160662
• LogD (pH = 7.4): -1.1881717
• Log P: 0.08093865
• 摩尔折射率: 73.7342 cm^3
• 极化性: 27.350264 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.84
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 2