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

• ChemBase编号: 676855
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2c[nH]nc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H26N4O/c1-16-4-2-5-17(10-16)13-23-8-3-6-20(14-23)7-9-24(15-20)19(25)18-11-21-22-12-18/h2,4-5,10-12H,3,6-9,13-15H2,1H3,(H,21,22)
• InChIKey: ZDVBPVLQERNGSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.013813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8256586
• LogD (pH = 7.4): 0.7793794
• Log P: 2.0292983
• 摩尔折射率: 101.0526 cm^3
• 极化性: 37.974106 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3