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

• ChemBase编号: 765405
• 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]([C@H](O)C)N)cccn2)ccc1)(F)(F)F
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N)O
• InChI: InChI=1S/C17H18F3N3O3/c1-10(24)14(21)15(25)23-9-11-4-3-7-22-16(11)26-13-6-2-5-12(8-13)17(18,19)20/h2-8,10,14,24H,9,21H2,1H3,(H,23,25)/t10-,14+/m1/s1
• InChIKey: SLJWFDSFIZDVCO-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.163507
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6411496
• LogD (pH = 7.4): 1.0525014
• Log P: 1.6870811
• 摩尔折射率: 88.1624 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.41
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6