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

• ChemBase编号: 364817
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1C2(OC(=O)C1)CCCC2)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC(=O)OC21CCCC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H31N3O4/c1-5-23-15(3)16(14(2)21-23)13-22(10-11-26-4)19(25)17-12-18(24)27-20(17)8-6-7-9-20/h17H,5-13H2,1-4H3
• InChIKey: KVRMIRUCEGCYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.209015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2382417
• LogD (pH = 7.4): 1.240156
• Log P: 1.2401805
• 摩尔折射率: 113.3617 cm^3
• 极化性: 39.451492 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.91
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7