2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 842183
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(nc(cc1O)CN1C[C@@H](O[C@@H](C1)C)C)ccc(c2)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-11-4-5-16-15(6-11)17(20)7-14(18-16)10-19-8-12(2)21-13(3)9-19/h4-7,12-13H,8-10H2,1-3H3,(H,18,20)/t12-,13+
• InChIKey: LQKOWJABXFFQSB-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3950663
• LogD (pH = 7.4): 2.961989
• Log P: 2.9782748
• 摩尔折射率: 82.934 cm^3
• 极化性: 33.710213 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.71
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2