[3-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 351323
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H27NO3/c1-24-20-8-4-7-19(21(20)25-2)14-22-10-9-17(13-22)11-16-5-3-6-18(12-16)15-23/h3-8,12,17,23H,9-11,13-15H2,1-2H3
• InChIKey: AHZWNRUFWYFCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(2,3-dimethoxybenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028314704
• LogD (pH = 7.4): 1.6616869
• Log P: 3.1810932
• 摩尔折射率: 101.0516 cm^3
• 极化性: 39.188446 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 2.77
• LOG S: -3.05
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7