5-[({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 776813
• 分子式: C22H33N5O2S
• 平均质量: 431.59472
• 单一同位素质量: 431.23549632
• SMILES: c1(c(n2c(n1)scc2)CN(CC1NC(=O)CC1)C(C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H33N5O2S/c1-16(2)26(14-17-8-9-19(28)23-17)15-18-20(24-22-27(18)12-13-30-22)21(29)25-10-6-4-3-5-7-11-25/h12-13,16-17H,3-11,14-15H2,1-2H3,(H,23,28)
• InChIKey: JAGVTRREYWOPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.906752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.034239918
• LogD (pH = 7.4): 1.7220771
• Log P: 2.1600106
• 摩尔折射率: 130.9029 cm^3
• 极化性: 45.58032 Å^3
• 极化表面积: 69.95 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: 1
• Log P: 2.12
• LOG S: -1.46
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 5