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

• ChemBase编号: 722425
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H28N4O/c1-4-15-13(2)19-21(14(15)3)10-16(22)20-9-7-17(12-20)6-5-8-18-11-17/h18H,4-12H2,1-3H3
• InChIKey: ZUJQFLYWDLXYMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2533572
• LogD (pH = 7.4): -1.6364433
• Log P: 0.9731546
• 摩尔折射率: 99.5319 cm^3
• 极化性: 33.95694 Å^3
• 极化表面积: 50.16 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: 2.26
• LOG S: -3.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3