4-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 427121
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(CN2CC(Cc3ccc(C(=O)O)cc3)CC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)Cc1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C20H23NO4/c1-25-19-7-6-18(22)11-17(19)13-21-9-8-15(12-21)10-14-2-4-16(5-3-14)20(23)24/h2-7,11,15,22H,8-10,12-13H2,1H3,(H,23,24)
• InChIKey: XPBUELWOKYHLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(5-hydroxy-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-{[1-(5-hydroxy-2-methoxybenzyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0572224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72477996
• LogD (pH = 7.4): 0.7163059
• Log P: 0.7328725
• 摩尔折射率: 97.0096 cm^3
• 极化性: 37.132744 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.66
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6