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

• ChemBase编号: 600497
• 分子式: C16H23ClFN3O2
• 平均质量: 343.8241232
• 单一同位素质量: 343.14628289
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ncc(cc1F)Cl
• InChI: InChI=1S/C16H23ClFN3O2/c17-13-5-15(18)16(19-6-13)21-8-11(12(9-21)10-22)7-20-3-1-14(23)2-4-20/h5-6,11-12,14,22-23H,1-4,7-10H2/t11-,12-/m1/s1
• InChIKey: SMFILQXEECGOQV-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4736392
• LogD (pH = 7.4): -0.77949584
• Log P: 0.57712686
• 摩尔折射率: 89.2595 cm^3
• 极化性: 33.76147 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: 0.11
• LOG S: -0.79
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4