7-cyclohexyl-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 486144
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(=O)C2(CN(Cc3nc(no3)CC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: CCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-16-20-17(25-21-16)13-22-12-10-19(14-22)9-6-11-23(18(19)24)15-7-4-3-5-8-15/h15H,2-14H2,1H3
• InChIKey: OZSKSKSZHSDTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.15

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5757688
• LogD (pH = 7.4): 2.28424
• Log P: 2.754671
• 摩尔折射率: 97.4222 cm^3
• 极化性: 37.226574 Å^3
• 极化表面积: 62.47 Å^2