5-oxo-1-[2-(3-oxopiperazine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 785929
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(C(=O)N2CC(=O)NCC2)cccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccccc1N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H17N3O5/c20-13-9-18(6-5-17-13)15(22)11-3-1-2-4-12(11)19-8-10(16(23)24)7-14(19)21/h1-4,10H,5-9H2,(H,17,20)(H,23,24)
• InChIKey: PVZIRDPKVZWDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[2-(3-oxopiperazine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[2-(3-oxopiperazine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{2-[(3-oxopiperazin-1-yl)carbonyl]phenyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8025434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.997879
• LogD (pH = 7.4): -4.559352
• Log P: -1.2981386
• 摩尔折射率: 82.7244 cm^3
• 极化性: 31.348396 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.95
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3