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

• ChemBase编号: 550073
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nnc(o1)CN1C(=O)CC2(C1)CCN(CC2)C)c1cnccc1
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-21-7-4-17(5-8-21)9-15(23)22(12-17)11-14-19-20-16(24-14)13-3-2-6-18-10-13/h2-3,6,10H,4-5,7-9,11-12H2,1H3
• InChIKey: UIYVPJWEFIXNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-methyl-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-methyl-2-[(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): -3.9385748
• LogD (pH = 7.4): -2.298964
• Log P: -0.78367877
• 摩尔折射率: 100.3591 cm^3
• 极化性: 34.52859 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.65
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3