(2R)-2-amino-4-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide

• ChemBase编号: 675747
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: C(c1cc(Oc2c(CNC(=O)[C@@H](CC(C)C)N)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(C[C@H](C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N)C
• InChI: InChI=1S/C19H22F3N3O2/c1-12(2)9-16(23)17(26)25-11-13-5-4-8-24-18(13)27-15-7-3-6-14(10-15)19(20,21)22/h3-8,10,12,16H,9,11,23H2,1-2H3,(H,25,26)/t16-/m1/s1
• InChIKey: WGFAWRUIJHNESH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide
• IUPAC传统名: (2R)-2-amino-4-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pentanamide
• 别名: N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-D-leucinamide

理论计算性质

JChem

• Acid pKa: 13.416634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8923977
• LogD (pH = 7.4): 2.5052402
• Log P: 3.5715263
• 摩尔折射率: 95.8735 cm^3
• 极化性: 36.418472 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7