(2S,3R)-2-amino-3-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 675732
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(CNC(=O)[C@H]([C@H](O)C)N)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C17H21N3O4/c1-11(21)15(18)16(22)20-10-12-6-5-9-19-17(12)24-14-8-4-3-7-13(14)23-2/h3-9,11,15,21H,10,18H2,1-2H3,(H,20,22)/t11-,15+/m1/s1
• InChIKey: OKZVNPAPFOJSQR-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.323683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.676718
• LogD (pH = 7.4): 0.017036667
• Log P: 0.6515613
• 摩尔折射率: 88.6519 cm^3
• 极化性: 34.852833 Å^3
• 极化表面积: 106.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.04
• 极化表面积: 106.7 Å^2
• 可自由旋转的化学键: 7