2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 357772
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC2(CN(CC2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCC2(C1)CCN(C2)C)c1ccccc1
• InChI: InChI=1S/C25H29FN4O/c1-28-12-10-25(17-28)11-13-29(18-25)15-19-16-30(20-6-4-3-5-7-20)27-24(19)22-9-8-21(31-2)14-23(22)26/h3-9,14,16H,10-13,15,17-18H2,1-2H3
• InChIKey: BNRIYFSWLSQTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• 别名: 2-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9605364
• LogD (pH = 7.4): 1.6599381
• Log P: 4.121781
• 摩尔折射率: 122.5868 cm^3
• 极化性: 48.720474 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.29
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4