2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 330275
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C24H34N4O/c1-4-11-28-20(3)22(15-25-28)23(29)27-13-10-24(18-27)9-6-12-26(17-24)16-21-8-5-7-19(2)14-21/h5,7-8,14-15H,4,6,9-13,16-18H2,1-3H3
• InChIKey: DASNEJJBJISDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-methyl-1-propylpyrazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3728406
• LogD (pH = 7.4): 1.975477
• Log P: 3.5636668
• 摩尔折射率: 130.6909 cm^3
• 极化性: 45.185535 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3