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

• ChemBase编号: 411597
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C1(=O)C2(CN(Cc3nc(on3)C3CCCC3)CC2)CCCN1C1CCCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1noc(n1)C1CCCC1)C1CCCCC1
• InChI: InChI=1S/C22H34N4O2/c27-21-22(11-6-13-26(21)18-9-2-1-3-10-18)12-14-25(16-22)15-19-23-20(28-24-19)17-7-4-5-8-17/h17-18H,1-16H2
• InChIKey: WSEYZPAHYTYVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-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): 2.219087
• LogD (pH = 7.4): 3.5349162
• Log P: 3.6613767
• 摩尔折射率: 109.3965 cm^3
• 极化性: 42.016823 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: 3.81
• LOG S: -5.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4