[(3R,4R)-1-{[3-(furan-2-yl)phenyl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 337727
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(c2occc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H32N2O3/c26-16-18-6-8-24(9-7-18)13-21-14-25(15-22(21)17-27)12-19-3-1-4-20(11-19)23-5-2-10-28-23/h1-5,10-11,18,21-22,26-27H,6-9,12-17H2/t21-,22-/m1/s1
• InChIKey: LXGUOVWMOFXYKI-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[3-(furan-2-yl)phenyl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[3-(furan-2-yl)phenyl]methyl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[3-(2-furyl)benzyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• Log P: 1.87
• LOG S: -2.59
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 112.5409 cm^3
• 极化性: 44.93418 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.140965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9923835
• LogD (pH = 7.4): -1.3222425
• Log P: 1.4550208