2-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 637379
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-3-21-9-4-7-18(17(21)24)8-10-22(11-18)16(23)14-12(2)19-20-15(14)13-5-6-13/h13H,3-11H2,1-2H3,(H,19,20)
• InChIKey: FXOXYNKKWZRCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.857176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6383413
• LogD (pH = 7.4): 0.638819
• Log P: 0.63884
• 摩尔折射率: 92.9133 cm^3
• 极化性: 34.650135 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3