4-({1-[(3-acetylphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 761208
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H23NO3/c1-15(23)20-4-2-3-17(12-20)13-22-10-9-18(14-22)11-16-5-7-19(8-6-16)21(24)25/h2-8,12,18H,9-11,13-14H2,1H3,(H,24,25)
• InChIKey: BNSROBVWQKAWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(3-acetylphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(3-acetylphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-{[1-(3-acetylbenzyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.053834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7452058
• LogD (pH = 7.4): 0.7355703
• Log P: 0.7532041
• 摩尔折射率: 98.9683 cm^3
• 极化性: 37.74657 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 3.34
• LOG S: -4.51
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6