2-ethyl-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 641957
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncon1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nocn2)CCC1=O
• InChI: InChI=1S/C14H22N4O2/c1-2-18-10-14(4-3-13(18)19)5-7-17(8-6-14)9-12-15-11-20-16-12/h11H,2-10H2,1H3
• InChIKey: AIQOHIQXAVEKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-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): -0.39512128
• LogD (pH = 7.4): 0.44934025
• Log P: 0.48389515
• 摩尔折射率: 76.6382 cm^3
• 极化性: 28.847467 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: 0.49
• LOG S: -1.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3