(2S)-2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-4-methylpentanamide

• ChemBase编号: 588242
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(nc(cc1O)CN[C@H](C(=O)N)CC(C)C)ccc(c2)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C17H23N3O2/c1-10(2)6-15(17(18)22)19-9-12-8-16(21)13-7-11(3)4-5-14(13)20-12/h4-5,7-8,10,15,19H,6,9H2,1-3H3,(H2,18,22)(H,20,21)/t15-/m0/s1
• InChIKey: IJHVSUFVRUQAJK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-4-methylpentanamide
• IUPAC传统名: (2S)-2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}-4-methylpentanamide
• 别名: N~2~-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 10.250929
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8469497
• LogD (pH = 7.4): 2.283969
• Log P: 2.4744923
• 摩尔折射率: 85.8015 cm^3
• 极化性: 34.94406 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.82
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6