ethyl 2-[1-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)cyclohexyl]acetate

• ChemBase编号: 376785
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(nc2n(c1CNC1(CC(=O)OCC)CCCCC1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H30N4O3S/c1-2-28-17(26)14-21(8-4-3-5-9-21)22-15-16-18(19(27)24-10-6-7-11-24)23-20-25(16)12-13-29-20/h12-13,22H,2-11,14-15H2,1H3
• InChIKey: PHHZQMCDZTYTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)cyclohexyl]acetate
• IUPAC传统名: ethyl 2-[1-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)cyclohexyl]acetate
• 别名: ethyl [1-({[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39962974
• LogD (pH = 7.4): 1.3094932
• Log P: 2.301978
• 摩尔折射率: 123.8842 cm^3
• 极化性: 43.31455 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6