2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 824353
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H25NO3/c1-14-15(2)20(25-3)9-8-16(14)12-22-11-10-17(13-22)18-6-4-5-7-19(18)21(23)24/h4-9,17H,10-13H2,1-3H3,(H,23,24)
• InChIKey: RWWDMKXGMJYCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6446497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6106468
• LogD (pH = 7.4): 1.6136026
• Log P: 1.6147082
• 摩尔折射率: 100.5101 cm^3
• 极化性: 38.218132 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5