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

• ChemBase编号: 386210
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@H](N)C(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC([C@H](C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N)C
• InChI: InChI=1S/C18H20F3N3O2/c1-11(2)15(22)16(25)24-10-12-5-4-8-23-17(12)26-14-7-3-6-13(9-14)18(19,20)21/h3-9,11,15H,10,22H2,1-2H3,(H,24,25)/t15-/m1/s1
• InChIKey: UTNGFSWXZRTZFV-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.334214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48213243
• LogD (pH = 7.4): 2.0640697
• Log P: 3.2049112
• 摩尔折射率: 91.1955 cm^3
• 极化性: 34.595528 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: 1.43
• LOG S: -3.1
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6