3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 864017
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(C(=O)CCC)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H21NO3/c1-2-4-15(18)17-8-7-13(11-17)9-12-5-3-6-14(10-12)16(19)20/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H,19,20)
• InChIKey: PBDMCWGBRJPVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-[(1-butyryl-3-pyrrolidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1023009
• LogD (pH = 7.4): -0.5639639
• Log P: 2.5688941
• 摩尔折射率: 77.452 cm^3
• 极化性: 29.707294 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.72
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5