7-(2-cyclohexylethyl)-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 853634
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(C(=O)N(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1n[nH]c(c1)C)CCC1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-16-14-18(23-22-16)19(26)25-13-10-21(15-25)9-5-11-24(20(21)27)12-8-17-6-3-2-4-7-17/h14,17H,2-13,15H2,1H3,(H,22,23)
• InChIKey: GATXRCJYIQARNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-cyclohexylethyl)-2-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.90068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5936334
• LogD (pH = 7.4): 2.5935073
• Log P: 2.593641
• 摩尔折射率: 106.4308 cm^3
• 极化性: 40.242012 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.24
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4