1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentane-1-carboxylic acid

• ChemBase编号: 443732
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(Cc2c(OC3(C(=O)O)CCCC3)cccc2)C(CCC1)CCC
• Canonical SMILES: CCCC1CCCN1Cc1ccccc1OC1(CCCC1)C(=O)O
• InChI: InChI=1S/C20H29NO3/c1-2-8-17-10-7-14-21(17)15-16-9-3-4-11-18(16)24-20(19(22)23)12-5-6-13-20/h3-4,9,11,17H,2,5-8,10,12-15H2,1H3,(H,22,23)
• InChIKey: VSBIKPIOCVHELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentane-1-carboxylic acid
• 别名: 1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6260788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8720642
• LogD (pH = 7.4): 1.8723376
• Log P: 1.8752043
• 摩尔折射率: 94.6863 cm^3
• 极化性: 37.360085 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9