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

• ChemBase编号: 437839
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]nc1)CC1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c24-17(16-11-20-21-12-16)23-10-8-19(14-23)7-4-9-22(18(19)25)13-15-5-2-1-3-6-15/h11-12,15H,1-10,13-14H2,(H,20,21)
• InChIKey: MBFNHQPHERYGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-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): 1.6415797
• LogD (pH = 7.4): 1.6404594
• Log P: 1.6416146
• 摩尔折射率: 96.9751 cm^3
• 极化性: 36.641277 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: 2.0
• LOG S: -3.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3