(2S)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 474543
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(c(CNC(=O)[C@H](Cc2ccc(cc2)O)N)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C([C@H](Cc1ccc(cc1)O)N)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H20FN3O3/c22-17-5-1-2-6-19(17)28-21-15(4-3-11-24-21)13-25-20(27)18(23)12-14-7-9-16(26)10-8-14/h1-11,18,26H,12-13,23H2,(H,25,27)/t18-/m0/s1
• InChIKey: PCUQSLBEHSZOGK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-amino-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(4-hydroxyphenyl)propanamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.518641
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5198092
• LogD (pH = 7.4): 2.20956
• Log P: 2.7742243
• 摩尔折射率: 103.0425 cm^3
• 极化性: 39.719563 Å^3
• 极化表面积: 97.47 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: 5
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.78
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 7