N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 620992
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: CN(C(=O)C1CC(=O)OC21CCCC2)CCc1scnc1C
• InChI: InChI=1S/C16H22N2O3S/c1-11-13(22-10-17-11)5-8-18(2)15(20)12-9-14(19)21-16(12)6-3-4-7-16/h10,12H,3-9H2,1-2H3
• InChIKey: RVQVRTIMNPWLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.292637
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3824922
• LogD (pH = 7.4): 1.382816
• Log P: 1.38282
• 摩尔折射率: 83.3744 cm^3
• 极化性: 32.537735 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.98
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4