[(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 330774
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2c(c(OC)ccc2)OC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H32N2O3/c1-24-19-8-6-7-16(20(19)25-2)11-22-13-17(18(14-22)15-23)12-21-9-4-3-5-10-21/h6-8,17-18,23H,3-5,9-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FWEMJRSQMGKZEE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,3-dimethoxybenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4343486
• LogD (pH = 7.4): -1.1298219
• Log P: 1.5039121
• 摩尔折射率: 101.5399 cm^3
• 极化性: 39.6754 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.19
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7