(2R)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid

• ChemBase编号: 2210
• 分子式: C9H16N4O3
• 平均质量: 228.24834
• 单一同位素质量: 228.12224039
• SMILES: NC(=N)NCCC[C@@H](N1CCC1=O)C(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](N1CCC1=O)C(=O)O
• InChI: InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m1/s1
• InChIKey: UYADDEKIZFRINK-ZCFIWIBFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid
• IUPAC传统名: deoxyamidinoproclavaminate
• 别名: Deoxyamidinoproclavaminate; Deoxyguanidinoproclavaminic acid

登记号

• PubChem SID: 46508834; 160965663
• PubChem CID: 46936400

理论计算性质

JChem

• Acid pKa: 3.602654
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.1575477
• LogD (pH = 7.4): -3.1530771
• Log P: -3.153053
• 摩尔折射率: 66.4039 cm^3
• 极化性: 21.446943 Å^3
• 极化表面积: 119.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.44
• LOG S: -2.22
• 溶解度: 1.38e+00 g/l

详细说明

DrugBank - DB02475

Drug information: experimental