N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 606738
• 分子式: C15H20N2O3S2
• 平均质量: 340.4609
• 单一同位素质量: 340.09153451
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C15H20N2O3S2/c1-21-9-12-17-10(8-22-12)7-16-14(19)11-6-13(18)20-15(11)4-2-3-5-15/h8,11H,2-7,9H2,1H3,(H,16,19)
• InChIKey: MWBPTUMLURRMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.582468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4247346
• LogD (pH = 7.4): 1.4247836
• Log P: 1.4247844
• 摩尔折射率: 85.6354 cm^3
• 极化性: 33.853764 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.23
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5