7-(2-cyclohexylethyl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 783476
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1)C
• InChI: InChI=1S/C23H38N4O/c1-3-27-21(16-19(2)24-27)22(28)26-15-12-23(18-26)11-7-13-25(17-23)14-10-20-8-5-4-6-9-20/h16,20H,3-15,17-18H2,1-2H3
• InChIKey: DLZVMQQRZKTQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-[(1-ethyl-3-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): -0.29751953
• LogD (pH = 7.4): 0.79326695
• Log P: 3.135958
• 摩尔折射率: 126.2554 cm^3
• 极化性: 44.14542 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4