(2S,3R)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide

• ChemBase编号: 671989
• 分子式: C16H17F2N3O3
• 平均质量: 337.3212864
• 单一同位素质量: 337.12379786
• SMILES: c1(c(CNC(=O)[C@H]([C@H](O)C)N)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1cccnc1Oc1ccc(cc1F)F)N)O
• InChI: InChI=1S/C16H17F2N3O3/c1-9(22)14(19)15(23)21-8-10-3-2-6-20-16(10)24-13-5-4-11(17)7-12(13)18/h2-7,9,14,22H,8,19H2,1H3,(H,21,23)/t9-,14+/m1/s1
• InChIKey: PWDFUTSXXFCKPT-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxybutanamide
• 别名: N~1~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-L-threoninamide

理论计算性质

JChem

• Acid pKa: 13.269704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.233596
• LogD (pH = 7.4): 0.46006858
• Log P: 1.0946364
• 摩尔折射率: 82.6215 cm^3
• 极化性: 31.771084 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: 0.59
• LOG S: -2.16
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6