2-(2,5-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 668214
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C20H28F2N2O3/c21-18-1-2-19(22)15(7-18)8-20(27)24-10-16(17(11-24)13-26)9-23-5-3-14(12-25)4-6-23/h1-2,7,14,16-17,25-26H,3-6,8-13H2/t16-,17-/m1/s1
• InChIKey: DGCKFYWIILOTCQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(2,5-difluorophenyl)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): -2.87454
• LogD (pH = 7.4): -1.3261408
• Log P: 0.36971372
• 摩尔折射率: 99.8271 cm^3
• 极化性: 38.028366 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: 0.66
• LOG S: -2.55
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6