7-(2-cyclohexylethyl)-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 374468
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2CC3(CN(CCC4CCCCC4)CCC3)CC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-18(22-26-21-16)19(25)24-13-10-20(15-24)9-5-11-23(14-20)12-8-17-6-3-2-4-7-17/h17H,2-15H2,1H3
• InChIKey: JEHKLGAVXHGGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.99865043
• LogD (pH = 7.4): 0.22060247
• Log P: 2.4059846
• 摩尔折射率: 102.7245 cm^3
• 极化性: 38.869167 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4