5-oxo-1-{2-[2-(pyrrolidin-1-yl)acetamido]phenyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 634530
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(NC(=O)CN2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CC(CC1=O)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C17H21N3O4/c21-15(11-19-7-3-4-8-19)18-13-5-1-2-6-14(13)20-10-12(17(23)24)9-16(20)22/h1-2,5-6,12H,3-4,7-11H2,(H,18,21)(H,23,24)
• InChIKey: UXXUDUXAGRYSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{2-[2-(pyrrolidin-1-yl)acetamido]phenyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{2-[2-(pyrrolidin-1-yl)acetamido]phenyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{2-[(pyrrolidin-1-ylacetyl)amino]phenyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5656958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4773734
• LogD (pH = 7.4): -2.782378
• Log P: -2.4815938
• 摩尔折射率: 88.8511 cm^3
• 极化性: 33.610813 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.29
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5