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

• ChemBase编号: 371488
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1(c(n(nc1)C)C)CN1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H28F2N4/c1-16-18(11-24-25(16)2)13-27-9-7-21(15-27)6-3-8-26(14-21)12-17-4-5-19(22)20(23)10-17/h4-5,10-11H,3,6-9,12-15H2,1-2H3
• InChIKey: VFHRGGYEFZCHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -1.1207246
• LogD (pH = 7.4): 1.274878
• Log P: 3.0997233
• 摩尔折射率: 116.4808 cm^3
• 极化性: 39.57328 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.24
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4