5-{[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 670286
• 分子式: C12H16N4O4
• 平均质量: 280.27984
• 单一同位素质量: 280.11715501
• SMILES: c1(c(C(=O)NCCCN2C(=O)CCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C12H16N4O4/c17-8-3-1-5-16(8)6-2-4-13-11(18)9-10(12(19)20)15-7-14-9/h7H,1-6H2,(H,13,18)(H,14,15)(H,19,20)
• InChIKey: SSTLNOUWIFJPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3367076
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.288403
• LogD (pH = 7.4): -4.700099
• Log P: -1.9865593
• 摩尔折射率: 69.8006 cm^3
• 极化性: 25.884562 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.04
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 6