[(3R,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 384597
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H28FN3O/c22-20-6-4-5-16-7-8-19(23-21(16)20)14-25-12-17(18(13-25)15-26)11-24-9-2-1-3-10-24/h4-8,17-18,26H,1-3,9-15H2/t17-,18-/m1/s1
• InChIKey: YLPBTJDCXXFGEK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(8-fluoroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(8-fluoroquinolin-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1150427
• LogD (pH = 7.4): -0.29579428
• Log P: 2.2010832
• 摩尔折射率: 102.229 cm^3
• 极化性: 40.91532 Å^3
• 极化表面积: 39.6 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: 1.94
• LOG S: -2.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5