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

• ChemBase编号: 456039
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: c1(c(CNC(=O)[C@@H](N)CO)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: OC[C@@H](C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)N
• InChI: InChI=1S/C15H15F2N3O3/c16-11-4-3-10(6-12(11)17)23-15-9(2-1-5-19-15)7-20-14(22)13(18)8-21/h1-6,13,21H,7-8,18H2,(H,20,22)/t13-/m0/s1
• InChIKey: DTKKMWAMTZWRME-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175653
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5910448
• LogD (pH = 7.4): 0.0981204
• Log P: 0.6780614
• 摩尔折射率: 78.2027 cm^3
• 极化性: 29.947863 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: 0.29
• LOG S: -3.12
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6