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

• ChemBase编号: 840018
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(c(CNC(=O)[C@@H](N)CCC)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cccnc1Oc1ccc(cc1F)F)N
• InChI: InChI=1S/C17H19F2N3O2/c1-2-4-14(20)16(23)22-10-11-5-3-8-21-17(11)24-15-7-6-12(18)9-13(15)19/h3,5-9,14H,2,4,10,20H2,1H3,(H,22,23)/t14-/m0/s1
• InChIKey: LQCCZIRZENIMRV-AWEZNQCLSA-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}pentanamide
• IUPAC传统名: (2S)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pentanamide
• 别名: N~1~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-L-norvalinamide

理论计算性质

JChem

• Acid pKa: 13.455907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.008585004
• LogD (pH = 7.4): 1.6186608
• Log P: 2.6920624
• 摩尔折射率: 85.784 cm^3
• 极化性: 32.923405 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.32
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7