(3R)-1-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 822914
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN1C[C@@H](CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN1CC[C@H](C1)O
• InChI: InChI=1S/C22H24N2O2S/c1-26-19-5-3-4-16(11-19)22-17(13-24-9-8-18(25)14-24)10-15-6-7-20(27-2)12-21(15)23-22/h3-7,10-12,18,25H,8-9,13-14H2,1-2H3/t18-/m1/s1
• InChIKey: MHKKEBGKQHXYOG-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66741806
• LogD (pH = 7.4): 2.2903059
• Log P: 3.8340187
• 摩尔折射率: 111.3672 cm^3
• 极化性: 46.01251 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5