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

• ChemBase编号: 850045
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CC3(CN(CCC4CCCCC4)CCC3)CC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-17-19(22-16-26-17)20(25)24-13-10-21(15-24)9-5-11-23(14-21)12-8-18-6-3-2-4-7-18/h16,18H,2-15H2,1H3
• InChIKey: DSTBQCSRRJTMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-[(5-methyl-1,3-oxazol-4-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): -0.58982015
• LogD (pH = 7.4): 0.57961
• Log P: 2.8272219
• 摩尔折射率: 103.6215 cm^3
• 极化性: 39.72201 Å^3
• 极化表面积: 49.58 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: 3.13
• LOG S: -3.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4