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

• ChemBase编号: 627758
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(c(CNC(=O)[C@@H](N)CC)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CC[C@@H](C(=O)NCc1cccnc1Oc1ccc(cc1F)F)N
• InChI: InChI=1S/C16H17F2N3O2/c1-2-13(19)15(22)21-9-10-4-3-7-20-16(10)23-14-6-5-11(17)8-12(14)18/h3-8,13H,2,9,19H2,1H3,(H,21,22)/t13-/m0/s1
• InChIKey: BRXFKRNKIDLERV-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44026616
• LogD (pH = 7.4): 1.1670132
• Log P: 2.2474937
• 摩尔折射率: 81.183 cm^3
• 极化性: 31.095667 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.76
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6