8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 784306
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H23N3O3/c24-19(23-11-9-20(10-12-23)8-1-13-25-20)16-6-2-14(3-7-16)17-21-18(26-22-17)15-4-5-15/h2-3,6-7,15H,1,4-5,8-13H2
• InChIKey: ICRDLWGMGXVWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4154825
• LogD (pH = 7.4): 2.4154825
• Log P: 2.4154825
• 摩尔折射率: 108.703 cm^3
• 极化性: 37.24567 Å^3
• 极化表面积: 68.46 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: 1.91
• LOG S: -3.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3