7-(2-cyclohexylethyl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 509902
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(C(=O)N2CC3(CN(CCC4CCCCC4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-23-19(8-12-22-23)20(26)25-15-11-21(17-25)10-5-13-24(16-21)14-9-18-6-3-2-4-7-18/h8,12,18H,2-7,9-11,13-17H2,1H3
• InChIKey: BYERAWSTQGYHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7855401
• LogD (pH = 7.4): 0.3055329
• Log P: 2.64778
• 摩尔折射率: 116.9153 cm^3
• 极化性: 40.541893 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4