(2R)-2-amino-N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpentanamide

• ChemBase编号: 848402
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)[C@@H](CC(C)C)N
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)[C@@H](CC(C)C)N)C
• InChI: InChI=1S/C15H25N3O/c1-5-12-6-7-13(17-9-12)10-18(4)15(19)14(16)8-11(2)3/h6-7,9,11,14H,5,8,10,16H2,1-4H3/t14-/m1/s1
• InChIKey: ZNFDLOVJEZWPRH-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpentanamide
• IUPAC传统名: (2R)-2-amino-N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpentanamide
• 别名: N~1~-[(5-ethylpyridin-2-yl)methyl]-N~1~-methyl-D-leucinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86207134
• LogD (pH = 7.4): 0.80132127
• Log P: 1.862071
• 摩尔折射率: 77.3622 cm^3
• 极化性: 30.502445 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.17
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 6