(2S)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-hydroxypropanamide

• ChemBase编号: 395811
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)[C@@H](N)CO)cccn1
• Canonical SMILES: OC[C@@H](C(=O)NCc1cccnc1Oc1c(C)cccc1C)N
• InChI: InChI=1S/C17H21N3O3/c1-11-5-3-6-12(2)15(11)23-17-13(7-4-8-19-17)9-20-16(22)14(18)10-21/h3-8,14,21H,9-10,18H2,1-2H3,(H,20,22)/t14-/m0/s1
• InChIKey: JSILKTYCHDOUHF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-hydroxypropanamide
• IUPAC传统名: (2S)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-hydroxypropanamide
• 别名: N~1~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-L-serinamide

理论计算性质

JChem

• Acid pKa: 14.56041
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8496575
• LogD (pH = 7.4): 0.83962286
• Log P: 1.4195004
• 摩尔折射率: 87.8523 cm^3
• 极化性: 34.01055 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: 0.82
• LOG S: -2.2
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6