methyl 2-{[2-(2-cyclohexylacetamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 687435
• 分子式: C22H31N3O5S2
• 平均质量: 481.62864
• 单一同位素质量: 481.17051311
• SMILES: c12c(nc(s1)NC(=O)CC1CCCCC1)CC(C(=O)NC(C(=O)OC)CCSC)CC2=O
• Canonical SMILES: COC(=O)C(NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)CC1CCCCC1)CCSC
• InChI: InChI=1S/C22H31N3O5S2/c1-30-21(29)15(8-9-31-2)23-20(28)14-11-16-19(17(26)12-14)32-22(24-16)25-18(27)10-13-6-4-3-5-7-13/h13-15H,3-12H2,1-2H3,(H,23,28)(H,24,25,27)
• InChIKey: OQNBFZXDOXOSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(2-cyclohexylacetamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[2-(2-cyclohexylacetamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-({2-[(cyclohexylacetyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl}carbonyl)methioninate

理论计算性质

JChem

• Acid pKa: 10.612092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6538815
• LogD (pH = 7.4): 2.6536338
• Log P: 2.653885
• 摩尔折射率: 124.4041 cm^3
• 极化性: 48.06197 Å^3
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.01
• LOG S: -5.89
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 8