2-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 384668
• 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)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H24N4O3/c1-23-9-4-7-20(19(23)26)8-10-24(13-20)18(25)16-12-21-22-17(16)14-5-3-6-15(11-14)27-2/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,21,22)
• InChIKey: MFBZVPBTGNNISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.617135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4027085
• LogD (pH = 7.4): 1.402474
• Log P: 1.4027357
• 摩尔折射率: 102.4575 cm^3
• 极化性: 39.769157 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3