[(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 559493
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(c2c3c(c(cc(c3)C)C)ncc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C23H33N3O2/c1-16-9-17(2)23-21(10-16)22(3-6-24-23)26-12-19(20(13-26)15-28)11-25-7-4-18(14-27)5-8-25/h3,6,9-10,18-20,27-28H,4-5,7-8,11-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: BNJJXRLRTDFYPV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(6,8-dimethylquinolin-4-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.548236
• LogD (pH = 7.4): -0.5633567
• Log P: 2.0986934
• 摩尔折射率: 114.9034 cm^3
• 极化性: 45.029892 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 2.1
• LOG S: -2.78
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5