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

• ChemBase编号: 382336
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)CCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O3/c22-20-4-1-16(2-5-20)3-6-21(27)24-12-18(19(13-24)15-26)11-23-9-7-17(14-25)8-10-23/h1-2,4-5,17-19,25-26H,3,6-15H2/t18-,19-/m1/s1
• InChIKey: VJXMVQLUCSSXSC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]propan-1-one
• 别名: ((3R*,4R*)-1-[3-(4-fluorophenyl)propanoyl]-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): -2.5726736
• LogD (pH = 7.4): -1.024274
• Log P: 0.67158043
• 摩尔折射率: 104.2117 cm^3
• 极化性: 40.140537 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7