(2R,3R)-3-(cyclopentylmethyl)-2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-4-oxo-4-(piperidin-1-yl)butanamide

• ChemBase编号: 126606
• 分子式: C21H34N4O5
• 平均质量: 422.51846
• 单一同位素质量: 422.25292021
• SMILES: CC1(C)NC(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C1=O
• Canonical SMILES: ONC(=O)[C@H]([C@H](C(=O)N1CCCCC1)CC1CCCC1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C21H34N4O5/c1-21(2)19(28)25(20(29)22-21)13-16(17(26)23-30)15(12-14-8-4-5-9-14)18(27)24-10-6-3-7-11-24/h14-16,30H,3-13H2,1-2H3,(H,22,29)(H,23,26)/t15-,16+/m1/s1
• InChIKey: SBDOKVUQABPROR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(cyclopentylmethyl)-2-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-hydroxy-4-oxo-4-(piperidin-1-yl)butanamide
• IUPAC传统名: cipemastat
• 别名: Cipemastat

登记号

• CAS号: 190648-49-8
• PubChem SID: 162220936
• PubChem CID: 9824350; 44573997
• CHEMBL: 467686
• Chemspider ID: 8000097
• 维基百科标题: Cipemastat

理论计算性质

• Acid pKa: 8.850732
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9823026
• LogD (pH = 7.4): 0.96745485
• Log P: 0.9825004
• 摩尔折射率: 109.8442 cm^3
• 极化性: 42.778675 Å^3
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true