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

• ChemBase编号: 690003
• 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)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-7-18-17(14-22-23-18)19(26)24-13-11-21(15-24)10-6-12-25(20(21)27)16-8-4-3-5-9-16/h14,16H,2-13,15H2,1H3,(H,22,23)
• InChIKey: IXMNAQCKKTVBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.467642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6029246
• LogD (pH = 7.4): 2.6030376
• Log P: 2.6030765
• 摩尔折射率: 106.0637 cm^3
• 极化性: 40.23645 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: 2.61
• LOG S: -4.14
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4