7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 395926
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC3(CNCC3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C20H24N4O2/c25-19(24-11-1-8-20(13-24)9-10-21-12-20)16-6-2-14(3-7-16)17-22-18(26-23-17)15-4-5-15/h2-3,6-7,15,21H,1,4-5,8-13H2
• InChIKey: QDWSGNSWRKVOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87842405
• LogD (pH = 7.4): -0.69157666
• Log P: 2.4876878
• 摩尔折射率: 110.2838 cm^3
• 极化性: 38.067356 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.65
• LOG S: -3.18
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3