1-{[4-(diethylamino)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 725819
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CC(CC1=O)C(=O)O)CC
• InChI: InChI=1S/C16H22N2O3/c1-3-17(4-2)14-7-5-12(6-8-14)10-18-11-13(16(20)21)9-15(18)19/h5-8,13H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: MLMQIWQTTCFHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(diethylamino)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[4-(diethylamino)phenyl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[4-(diethylamino)benzyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.215611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06925288
• LogD (pH = 7.4): -1.4101193
• Log P: 0.020212665
• 摩尔折射率: 81.7789 cm^3
• 极化性: 30.882473 Å^3
• 极化表面积: 60.85 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: 2.62
• LOG S: -3.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6