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

• ChemBase编号: 851510
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H26F2N4O/c1-15-10-19(25(2)24-15)20(28)27-9-7-21(14-27)6-3-8-26(13-21)12-16-4-5-17(22)18(23)11-16/h4-5,10-11H,3,6-9,12-14H2,1-2H3
• InChIKey: XBLWFDCOSHLLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(2,5-dimethylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 0.24209811
• LogD (pH = 7.4): 1.909003
• Log P: 2.3081288
• 摩尔折射率: 116.1292 cm^3
• 极化性: 39.102047 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: 2.64
• LOG S: -5.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3