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

• ChemBase编号: 864602
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(c(CNC(=O)[C@@H](CC(C)C)N)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(C[C@H](C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)N)C
• InChI: InChI=1S/C18H21F2N3O2/c1-11(2)8-16(21)17(24)23-10-12-4-3-7-22-18(12)25-13-5-6-14(19)15(20)9-13/h3-7,9,11,16H,8,10,21H2,1-2H3,(H,23,24)/t16-/m1/s1
• InChIKey: OZTIYWSEUORGSE-MRXNPFEDSA-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}-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpentanamide
• 别名: N~1~-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-D-leucinamide

理论计算性质

JChem

• Acid pKa: 13.539436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29993594
• LogD (pH = 7.4): 1.9127843
• Log P: 2.9790816
• 摩尔折射率: 90.3326 cm^3
• 极化性: 34.750652 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: 2.35
• LOG S: -3.75
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7