2-(2-methylpropyl)-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 839424
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1)c1cnccc1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)c1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)12-25-14-20(10-18(25)26)5-8-24(9-6-20)13-17-22-23-19(27-17)16-4-3-7-21-11-16/h3-4,7,11,15H,5-6,8-10,12-14H2,1-2H3
• InChIKey: JIKWXINHPPLODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4642124
• LogD (pH = 7.4): 0.14540344
• Log P: 0.46062443
• 摩尔折射率: 114.1033 cm^3
• 极化性: 40.043858 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.85
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5