2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase编号: 458854
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)C(=O)Nc2noc(c2)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C16H25N3O4/c1-10(2)7-12-9-19(6-5-16(12,4)22)15(21)14(20)17-13-8-11(3)23-18-13/h8,10,12,22H,5-7,9H2,1-4H3,(H,17,18,20)/t12-,16+/m0/s1
• InChIKey: YYPCKLPOMLDLHU-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC传统名: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.25895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2236329
• LogD (pH = 7.4): 1.2230698
• Log P: 1.2236403
• 摩尔折射率: 87.7662 cm^3
• 极化性: 32.554344 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.99
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4