8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 458385
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nnc(o1)C)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)4-7-21-12-17(10-16(21)22)5-8-20(9-6-17)11-15-19-18-14(3)23-15/h4H,5-12H2,1-3H3
• InChIKey: GOOHRRDFZNNHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(5-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6570448
• LogD (pH = 7.4): -0.2646514
• Log P: -0.10646574
• 摩尔折射率: 90.9733 cm^3
• 极化性: 34.03034 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: 1.89
• LOG S: -3.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4