8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 766919
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCCn2nc(cc2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-4-22-14-20(10-8-19(22)26)9-6-11-23(15-20)18(25)7-5-12-24-17(3)13-16(2)21-24/h13H,4-12,14-15H2,1-3H3
• InChIKey: ZRIZIYHKYYMBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7703008
• LogD (pH = 7.4): 0.7733242
• Log P: 0.7733629
• 摩尔折射率: 113.6139 cm^3
• 极化性: 39.251705 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5