(2S,3R)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide

• ChemBase编号: 627418
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(c(CNC(=O)[C@H]([C@H](O)C)N)cccn1)Oc1c(F)cccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1cccnc1Oc1ccccc1F)N)O
• InChI: InChI=1S/C16H18FN3O3/c1-10(21)14(18)15(22)20-9-11-5-4-8-19-16(11)23-13-7-3-2-6-12(13)17/h2-8,10,14,21H,9,18H2,1H3,(H,20,22)/t10-,14+/m1/s1
• InChIKey: DWRFLPJJPUVANE-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• 别名: N~1~-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-L-threoninamide

理论计算性质

JChem

• Acid pKa: 13.880373
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3763345
• LogD (pH = 7.4): 0.31740203
• Log P: 0.9519345
• 摩尔折射率: 82.4051 cm^3
• 极化性: 32.02142 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.07
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6