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

• ChemBase编号: 362760
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)c2n[nH]cc2)CCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-2-24-14-21(11-8-19(24)26)10-3-13-25(15-21)20(27)17-6-4-16(5-7-17)18-9-12-22-23-18/h4-7,9,12H,2-3,8,10-11,13-15H2,1H3,(H,22,23)
• InChIKey: RCJRNSIMTJPKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0056078
• LogD (pH = 7.4): 2.0057547
• Log P: 2.0057566
• 摩尔折射率: 105.1381 cm^3
• 极化性: 40.922756 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: 1.19
• LOG S: -2.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3