8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 863006
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nnc(o1)CC)CCC2)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-14-18-19-15(23-14)10-20-9-5-7-17(11-20)8-6-16(22)21(12-17)13(2)3/h13H,4-12H2,1-3H3
• InChIKey: VVPFIDNFXYPNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88876075
• LogD (pH = 7.4): 0.4652352
• Log P: 0.60668314
• 摩尔折射率: 90.0964 cm^3
• 极化性: 34.274975 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: 1.75
• LOG S: -3.03
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4