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

• ChemBase编号: 404101
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H24N4O2/c1-15-4-2-5-16(10-15)13-23-8-3-6-20(19(23)26)7-9-24(14-20)18(25)17-11-21-22-12-17/h2,4-5,10-12H,3,6-9,13-14H2,1H3,(H,21,22)
• InChIKey: XVOMQCIMRSPQDF-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]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(1H-pyrazol-4-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.971433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.765192
• LogD (pH = 7.4): 1.7640706
• Log P: 1.7652258
• 摩尔折射率: 100.8839 cm^3
• 极化性: 37.664356 Å^3
• 极化表面积: 69.3 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: 1.58
• LOG S: -3.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3