4-({1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 771178
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)CCn2cccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCn1cccc1
• InChI: InChI=1S/C19H22N2O3/c22-18(8-11-20-9-1-2-10-20)21-12-7-16(14-21)13-15-3-5-17(6-4-15)19(23)24/h1-6,9-10,16H,7-8,11-14H2,(H,23,24)
• InChIKey: CAODXEHHDVXUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[3-(pyrrol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1945951
• LogD (pH = 7.4): -0.47985786
• Log P: 2.6389375
• 摩尔折射率: 92.0779 cm^3
• 极化性: 35.166252 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.16
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6