1-(cyclobutylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 852750
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12nc(cn1CCS2)CNCC1(C(=O)N(CC2CCC2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cn2c(n1)SCC2)CC1CCC1
• InChI: InChI=1S/C17H26N4O2S/c22-15-17(23,5-2-6-20(15)10-13-3-1-4-13)12-18-9-14-11-21-7-8-24-16(21)19-14/h11,13,18,23H,1-10,12H2
• InChIKey: JWBJEOJPMFVIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-{[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0103498
• LogD (pH = 7.4): 0.6062515
• Log P: 0.9466778
• 摩尔折射率: 94.8882 cm^3
• 极化性: 37.094517 Å^3
• 极化表面积: 70.39 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: 1.34
• LOG S: -3.73
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6