2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 483221
• 分子式: C17H19NO2S
• 平均质量: 301.40326
• 单一同位素质量: 301.11364985
• SMILES: c1(c(ccs1)C)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1sccc1C
• InChI: InChI=1S/C17H19NO2S/c1-12-7-9-21-16(12)11-18-8-6-13(10-18)14-4-2-3-5-15(14)17(19)20/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,19,20)
• InChIKey: CZAICVIXBXIHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[(3-methyl-2-thienyl)methyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6298718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.167697
• LogD (pH = 7.4): 1.1714108
• Log P: 1.1719584
• 摩尔折射率: 85.8956 cm^3
• 极化性: 32.579273 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4