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

• ChemBase编号: 597046
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(=O)C2(CN(Cc3nc(no3)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: Cc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-14-19-16(24-20-14)12-21-11-9-18(13-21)8-5-10-22(17(18)23)15-6-3-2-4-7-15/h15H,2-13H2,1H3
• InChIKey: SNAQDUNIBPXHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10949592
• LogD (pH = 7.4): 1.6098583
• Log P: 2.1057012
• 摩尔折射率: 92.7953 cm^3
• 极化性: 35.39031 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3