4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide

• ChemBase编号: 527971
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(scnn1)NC(=O)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCC(=O)Nc1nncs1)C
• InChI: InChI=1S/C16H26N4O3S/c1-11(2)8-12-9-20(7-6-16(12,3)23)14(22)5-4-13(21)18-15-19-17-10-24-15/h10-12,23H,4-9H2,1-3H3,(H,18,19,21)/t12-,16+/m0/s1
• InChIKey: YLXYVHZKJCIETK-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
• 别名: 4-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-4-oxo-N-1,3,4-thiadiazol-2-ylbutanamide

理论计算性质

JChem

• Acid pKa: 10.34137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3896344
• LogD (pH = 7.4): 0.38916877
• Log P: 0.38964078
• 摩尔折射率: 94.7639 cm^3
• 极化性: 35.427998 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 1.28
• LOG S: -2.88
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6