2-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 386487
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O3/c21-19-4-2-1-3-16(19)9-20(26)23-11-17(18(12-23)14-25)10-22-7-5-15(13-24)6-8-22/h1-4,15,17-18,24-25H,5-14H2/t17-,18-/m1/s1
• InChIKey: OSHOVPAJASVMPF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0172422
• LogD (pH = 7.4): -1.4688426
• Log P: 0.22701177
• 摩尔折射率: 99.6107 cm^3
• 极化性: 38.30355 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6