7-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 632099
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: n1(nc(cc1C)C)c1c(CN2CC3(CNCC3)CCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC2(C1)CNCC2)n1nc(cc1C)C
• InChI: InChI=1S/C20H27FN4/c1-15-10-16(2)25(23-15)19-5-4-18(21)11-17(19)12-24-9-3-6-20(14-24)7-8-22-13-20/h4-5,10-11,22H,3,6-9,12-14H2,1-2H3
• InChIKey: QUKUHXRJVCKBIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2702818
• LogD (pH = 7.4): -0.7033047
• Log P: 2.638829
• 摩尔折射率: 100.4069 cm^3
• 极化性: 38.747036 Å^3
• 极化表面积: 33.09 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: 2.98
• LOG S: -3.23
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3