(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide

• ChemBase编号: 3960
• 分子式: C16H31N3O4
• 平均质量: 329.43504
• 单一同位素质量: 329.23145649
• SMILES: C([C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)CCCC)N(C=O)O
• Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CN(C=O)O
• InChI: InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
• InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide
• IUPAC传统名: (2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide
• 别名: Bb-3497

登记号

• CAS号: 235784-88-0
• PubChem SID: 46504617; 160967395
• PubChem CID: 159596

理论计算性质

JChem

• Acid pKa: 8.394758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.102031
• LogD (pH = 7.4): 1.0608951
• Log P: 1.1025822
• 摩尔折射率: 88.1049 cm^3
• 极化性: 34.493385 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.39
• LOG S: -2.34
• 溶解度: 1.50e+00 g/l

详细说明

DrugBank - DB04368

Drug information: experimental