8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 846058
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1c1ccccc1)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-15(23)13-10-17(11-18-13)6-8-21(9-7-17)16-19-14(24-20-16)12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H,22,23)
• InChIKey: NZUFERWKEXODBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9508748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3099415
• LogD (pH = 7.4): -0.3098831
• Log P: -0.30985916
• 摩尔折射率: 99.6211 cm^3
• 极化性: 34.02698 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -4.5
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3