1-{[(3R,4R)-1-(8-chloroquinolin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 339560
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(c2nc3c(Cl)cccc3cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H26ClN3O2/c21-18-3-1-2-14-4-5-19(22-20(14)18)24-11-15(16(12-24)13-25)10-23-8-6-17(26)7-9-23/h1-5,15-17,25-26H,6-13H2/t15-,16-/m1/s1
• InChIKey: FOZXXCWGGWQOKN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(8-chloroquinolin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(8-chloroquinolin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(8-chloroquinolin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3426448
• LogD (pH = 7.4): 0.3108339
• Log P: 1.809752
• 摩尔折射率: 105.1213 cm^3
• 极化性: 41.526695 Å^3
• 极化表面积: 59.83 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -0.65
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4