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

• ChemBase编号: 457269
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(CC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CC(CC1=O)C(=O)O)NC1CC1
• InChI: InChI=1S/C16H18N2O4/c19-14(17-12-3-4-12)7-10-1-5-13(6-2-10)18-9-11(16(21)22)8-15(18)20/h1-2,5-6,11-12H,3-4,7-9H2,(H,17,19)(H,21,22)
• InChIKey: KFQLHHFELMCWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{4-[2-(cyclopropylamino)-2-oxoethyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0818396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2303618
• LogD (pH = 7.4): -2.9095426
• Log P: 0.20072347
• 摩尔折射率: 78.2558 cm^3
• 极化性: 30.258112 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.94
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5