1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 490223
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C22H27NO3/c1-26-21-8-3-2-7-20(21)9-10-22(25)23-12-11-18(15-23)13-17-5-4-6-19(14-17)16-24/h2-8,14,18,24H,9-13,15-16H2,1H3
• InChIKey: ABSMLNZPJBXNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(2-methoxyphenyl)propan-1-one
• 别名: [3-({1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.120094
• LogD (pH = 7.4): 3.120094
• Log P: 3.1200943
• 摩尔折射率: 103.5699 cm^3
• 极化性: 40.10829 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.47
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7