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

• ChemBase编号: 633020
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nnc(o1)C)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C14H22N4O2/c1-3-18-10-14(8-13(18)19)4-6-17(7-5-14)9-12-16-15-11(2)20-12/h3-10H2,1-2H3
• InChIKey: ZTHSXUDEFSMBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-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): -2.661483
• LogD (pH = 7.4): -1.2690896
• Log P: -1.1109039
• 摩尔折射率: 76.6037 cm^3
• 极化性: 28.771633 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.68
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3