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

• ChemBase编号: 634559
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c12nc(cn1CCS2)CNCC1(C(=O)N(CC2CC2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cn2c(n1)SCC2)CC1CC1
• InChI: InChI=1S/C16H24N4O2S/c21-14-16(22,4-1-5-19(14)9-12-2-3-12)11-17-8-13-10-20-6-7-23-15(20)18-13/h10,12,17,22H,1-9,11H2
• InChIKey: WHHOLGWWTLHZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-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): -1.4549185
• LogD (pH = 7.4): 0.16168281
• Log P: 0.5021091
• 摩尔折射率: 90.2872 cm^3
• 极化性: 35.258488 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: 0.78
• LOG S: -3.46
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6