(2S)-2-amino-4-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 754285
• 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](N)CCO)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: OCC[C@@H](C(=O)NCc1cccnc1Oc1ccccc1OC)N
• InChI: InChI=1S/C17H21N3O4/c1-23-14-6-2-3-7-15(14)24-17-12(5-4-9-19-17)11-20-16(22)13(18)8-10-21/h2-7,9,13,21H,8,10-11,18H2,1H3,(H,20,22)/t13-/m0/s1
• InChIKey: SAUIZCTWJKYLGY-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: (2S)-2-amino-4-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide
• 别名: N~1~-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-L-homoserinamide

理论计算性质

JChem

• Acid pKa: 14.576488
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1493504
• LogD (pH = 7.4): -0.45904818
• Log P: 0.29494604
• 摩尔折射率: 89.0985 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.19
• LOG S: -1.91
• 极化表面积: 106.7 Å^2
• 可自由旋转的化学键: 8