(2R)-2-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4,4-dimethylpentanamide

• ChemBase编号: 486391
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(CNC(=O)[C@@H](CC(C)(C)C)N)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@@H](CC(C)(C)C)N
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)12-15(21)18(24)23-13-14-8-7-11-22-19(14)26-17-10-6-5-9-16(17)25-4/h5-11,15H,12-13,21H2,1-4H3,(H,23,24)/t15-/m1/s1
• InChIKey: JJHYSOFEEOJVHN-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.862341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16126856
• LogD (pH = 7.4): 1.776855
• Log P: 2.8360536
• 摩尔折射率: 100.8381 cm^3
• 极化性: 39.741962 Å^3
• 极化表面积: 86.47 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: 2
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 8