2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 828603
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C21H27FN4O/c1-16-12-19(23-24(16)2)20(27)26-11-9-21(15-26)8-3-10-25(14-21)13-17-4-6-18(22)7-5-17/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: UCOIDZIYWWXMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1,5-dimethylpyrazole-3-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09666554
• LogD (pH = 7.4): 1.8703686
• Log P: 2.6994674
• 摩尔折射率: 116.2215 cm^3
• 极化性: 39.399994 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3