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

• ChemBase编号: 828788
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-7-16-14-18(23-22-16)19(26)24-13-11-21(15-24)10-6-12-25(20(21)27)17-8-4-3-5-9-17/h14,17H,2-13,15H2,1H3,(H,22,23)
• InChIKey: OMLIFVQGZKIGAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5229309
• LogD (pH = 7.4): 2.521265
• Log P: 2.5230777
• 摩尔折射率: 105.9412 cm^3
• 极化性: 40.237846 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: 1.99
• LOG S: -3.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4