(3R,4R)-4-ethyl-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperidine-3,4-diol

• ChemBase编号: 354728
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(N2C[C@H]([C@@](CC2)(O)CC)O)nc2c(c(c1)C)ccc(c2)SC
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1cc(C)c2c(n1)cc(cc2)SC
• InChI: InChI=1S/C18H24N2O2S/c1-4-18(22)7-8-20(11-16(18)21)17-9-12(2)14-6-5-13(23-3)10-15(14)19-17/h5-6,9-10,16,21-22H,4,7-8,11H2,1-3H3/t16-,18-/m1/s1
• InChIKey: LZFRRPWZBMNXNG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[4-methyl-7-(methylthio)quinolin-2-yl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6641757
• LogD (pH = 7.4): 3.3802776
• Log P: 3.4059043
• 摩尔折射率: 96.5051 cm^3
• 极化性: 38.132217 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.22
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3