9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 534040
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CCC3(CC2)CCOCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C21H25N3O3/c25-20(24-11-7-21(8-12-24)9-13-26-14-10-21)17-5-1-15(2-6-17)18-22-19(27-23-18)16-3-4-16/h1-2,5-6,16H,3-4,7-14H2
• InChIKey: ANUCEKAZPFOEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9040701
• LogD (pH = 7.4): 2.9040701
• Log P: 2.9040704
• 摩尔折射率: 113.5119 cm^3
• 极化性: 39.0831 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: 1.88
• LOG S: -3.48
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3