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

• ChemBase编号: 472090
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c1(c(CNC(=O)[C@H](N)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@H](N)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H15F2N3O2/c1-9(18)14(21)20-8-10-3-2-6-19-15(10)22-11-4-5-12(16)13(17)7-11/h2-7,9H,8,18H2,1H3,(H,20,21)/t9-/m1/s1
• InChIKey: HKRXQNWXORARPG-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.92910016
• LogD (pH = 7.4): 0.69833004
• Log P: 1.7249714
• 摩尔折射率: 76.659 cm^3
• 极化性: 29.267717 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.24
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5