2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 494917
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H24N4O3/c1-22-10-5-8-20(19(22)26)9-11-23(14-20)18(25)15-12-21-24(13-15)16-6-3-4-7-17(16)27-2/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
• InChIKey: WXDIJACXANDYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1512892
• LogD (pH = 7.4): 1.1512945
• Log P: 1.1512945
• 摩尔折射率: 102.3676 cm^3
• 极化性: 39.10072 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3