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

• ChemBase编号: 563394
• 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)C(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC([C@H](C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)N)C
• InChI: InChI=1S/C17H19F2N3O2/c1-10(2)15(20)16(23)22-9-11-4-3-7-21-17(11)24-12-5-6-13(18)14(19)8-12/h3-8,10,15H,9,20H2,1-2H3,(H,22,23)/t15-/m1/s1
• InChIKey: NHMUDOZZCLATCS-OAHLLOKOSA-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}-3-methylbutanamide
• IUPAC传统名: (2R)-2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbutanamide
• 别名: N~1~-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-D-valinamide

理论计算性质

JChem

• Acid pKa: 13.445819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11033338
• LogD (pH = 7.4): 1.4716059
• Log P: 2.6124666
• 摩尔折射率: 85.6546 cm^3
• 极化性: 32.921246 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: 1.82
• LOG S: -3.2
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6