2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 337895
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)Cc2c([nH]nc2C)C)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H26N4O2/c1-4-20-8-5-6-17(16(20)23)7-9-21(11-17)15(22)10-14-12(2)18-19-13(14)3/h4-11H2,1-3H3,(H,18,19)
• InChIKey: PCJODIAABQAKQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19215728
• LogD (pH = 7.4): 0.1951972
• Log P: 0.1952361
• 摩尔折射率: 89.7713 cm^3
• 极化性: 33.738125 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: 1.06
• LOG S: -2.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3