1-(2,2-dimethylpropyl)-3-hydroxy-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}piperidin-2-one

• ChemBase编号: 743691
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c12n(nc(s1)C)cc(n2)CNCC1(C(=O)N(CC(C)(C)C)CCC1)O
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H27N5O2S/c1-12-20-22-9-13(19-15(22)25-12)8-18-10-17(24)6-5-7-21(14(17)23)11-16(2,3)4/h9,18,24H,5-8,10-11H2,1-4H3
• InChIKey: BGNCKHUUIOHEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68117106
• LogD (pH = 7.4): 0.9416391
• Log P: 1.2898892
• 摩尔折射率: 118.1614 cm^3
• 极化性: 37.627163 Å^3
• 极化表面积: 82.76 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: 0.8
• LOG S: -2.55
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6