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

• ChemBase编号: 509202
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1(nc(c(c1)CN1CC2(CN(CC2)C)CC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCC2(C1)CCN(C2)C)c1ccccc1C
• InChI: InChI=1S/C26H31FN4O/c1-19-6-4-5-7-23(19)31-16-21(15-30-13-11-26(18-30)10-12-29(2)17-26)25(28-31)20-8-9-24(32-3)22(27)14-20/h4-9,14,16H,10-13,15,17-18H2,1-3H3
• InChIKey: LPJLZHYESJFNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• 别名: 2-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): -0.68017954
• LogD (pH = 7.4): 1.9888818
• Log P: 4.6352024
• 摩尔折射率: 127.628 cm^3
• 极化性: 50.48041 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: 4.72
• LOG S: -3.94
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4