(2S)-3-hydroxy-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}propanamide

• ChemBase编号: 824629
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c12c(nc(cc1O)CN[C@H](C(=O)N)CO)c(cc(c2)C)C
• Canonical SMILES: OC[C@@H](C(=O)N)NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C15H19N3O3/c1-8-3-9(2)14-11(4-8)13(20)5-10(18-14)6-17-12(7-19)15(16)21/h3-5,12,17,19H,6-7H2,1-2H3,(H2,16,21)(H,18,20)/t12-/m0/s1
• InChIKey: FVSXXBXMWCENBF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}propanamide
• IUPAC传统名: (2S)-3-hydroxy-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}propanamide
• 别名: N~2~-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-L-serinamide

理论计算性质

JChem

• Acid pKa: 10.537627
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.23541631
• LogD (pH = 7.4): 0.64741606
• Log P: 0.68689364
• 摩尔折射率: 78.7128 cm^3
• 极化性: 31.78772 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.7
• LOG S: -2.76
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 5