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

• ChemBase编号: 643403
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC2(CN(CC2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC2(C1)CCN(C2)C)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-27-13-11-25(18-27)12-14-28(19-25)16-21-17-29(22-8-4-3-5-9-22)26-24(21)20-7-6-10-23(15-20)30-2/h3-10,15,17H,11-14,16,18-19H2,1-2H3
• InChIKey: IMBQTIIEUXTCQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.4]nonane
• 别名: 2-{[3-(3-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): -1.4204234
• LogD (pH = 7.4): 1.2408227
• Log P: 3.9790792
• 摩尔折射率: 122.3704 cm^3
• 极化性: 49.143692 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: 4.17
• LOG S: -3.43
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4