(2S)-3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propane-1,2-diol

• ChemBase编号: 480920
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c12c(nc(cc1O)CNC[C@H](O)CO)ccc(c2)C
• Canonical SMILES: OC[C@H](CNCc1cc(O)c2c(n1)ccc(c2)C)O
• InChI: InChI=1S/C14H18N2O3/c1-9-2-3-13-12(4-9)14(19)5-10(16-13)6-15-7-11(18)8-17/h2-5,11,15,17-18H,6-8H2,1H3,(H,16,19)/t11-/m0/s1
• InChIKey: ANSRYIMDCDSBJP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propane-1,2-diol
• IUPAC传统名: (2S)-3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propane-1,2-diol
• 别名: (2S)-3-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 10.259813
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.2711191
• LogD (pH = 7.4): 0.32795644
• Log P: 0.6601403
• 摩尔折射率: 71.982 cm^3
• 极化性: 29.435888 Å^3
• 极化表面积: 85.61 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: 1.19
• LOG S: -1.12
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5