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

• ChemBase编号: 848552
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N3O3/c1-11-13(12(2)20-19-11)6-5-9-18-16(22)14-10-15(21)23-17(14)7-3-4-8-17/h14H,3-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: CCMCPMMZLXHKOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3127807
• LogD (pH = 7.4): 1.3161823
• Log P: 1.3162258
• 摩尔折射率: 86.8129 cm^3
• 极化性: 33.308285 Å^3
• 极化表面积: 84.08 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: 2
• Log P: 1.36
• LOG S: -3.63
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5