[(3R,4R)-1-(5-fluoropyridin-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 695426
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: N1(c2ncc(cc2)F)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ccc(cn1)F
• InChI: InChI=1S/C17H26FN3O2/c18-16-1-2-17(19-7-16)21-9-14(15(10-21)12-23)8-20-5-3-13(11-22)4-6-20/h1-2,7,13-15,22-23H,3-6,8-12H2/t14-,15-/m1/s1
• InChIKey: VYTMZHLBYZVVDP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-fluoropyridin-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoropyridin-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-fluoropyridin-2-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.834516
• LogD (pH = 7.4): -1.3083155
• Log P: 0.43368292
• 摩尔折射率: 89.2727 cm^3
• 极化性: 33.66359 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: -0.03
• LOG S: -0.53
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5