(2S)-2-amino-4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 442880
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@@H](N)CCO)cccn2)ccc1)(F)(F)F
• Canonical SMILES: OCC[C@@H](C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)12-4-1-5-13(9-12)26-16-11(3-2-7-22-16)10-23-15(25)14(21)6-8-24/h1-5,7,9,14,24H,6,8,10,21H2,(H,23,25)/t14-/m0/s1
• InChIKey: VOYRNWVPHRHMSX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: (2S)-2-amino-4-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• 别名: N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-L-homoserinamide

理论计算性质

JChem

• Acid pKa: 13.216556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.113772
• LogD (pH = 7.4): 0.57644135
• Log P: 1.3304658
• 摩尔折射率: 88.609 cm^3
• 极化性: 33.46393 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.28
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 7