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

• ChemBase编号: 539726
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(cc(c1)C)F
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C20H31FN2O2/c1-15-6-17(8-20(21)7-15)9-23-11-18(19(12-23)14-25)10-22-4-2-16(13-24)3-5-22/h6-8,16,18-19,24-25H,2-5,9-14H2,1H3/t18-,19-/m1/s1
• InChIKey: RNSMMCMQZHGMOH-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1409645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7037246
• LogD (pH = 7.4): -1.117286
• Log P: 1.4036721
• 摩尔折射率: 100.2714 cm^3
• 极化性: 38.516556 Å^3
• 极化表面积: 46.94 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: 1.31
• LOG S: -1.87
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6