(2R)-2-methyl-3-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]propan-1-ol

• ChemBase编号: 360119
• 分子式: C15H19NOS
• 平均质量: 261.38246
• 单一同位素质量: 261.11873523
• SMILES: c12nc(cc(c1ccc(c2)SC)C)C[C@H](CO)C
• Canonical SMILES: OC[C@@H](Cc1cc(C)c2c(n1)cc(cc2)SC)C
• InChI: InChI=1S/C15H19NOS/c1-10(9-17)6-12-7-11(2)14-5-4-13(18-3)8-15(14)16-12/h4-5,7-8,10,17H,6,9H2,1-3H3/t10-/m1/s1
• InChIKey: QELFODCCWHZZAL-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-3-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]propan-1-ol
• IUPAC传统名: (2R)-2-methyl-3-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]propan-1-ol
• 别名: (2R)-2-methyl-3-[4-methyl-7-(methylthio)quinolin-2-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.46657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2793245
• LogD (pH = 7.4): 3.474133
• Log P: 3.4773078
• 摩尔折射率: 77.9991 cm^3
• 极化性: 31.547586 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.7
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 4