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

• ChemBase编号: 454624
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1c(onc1CN1CCC2(C(C(=O)O)CC(=O)N2)CC1)C1CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1noc(n1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c20-12-7-10(14(21)22)15(17-12)3-5-19(6-4-15)8-11-16-13(23-18-11)9-1-2-9/h9-10H,1-8H2,(H,17,20)(H,21,22)
• InChIKey: ZWLXYSNBLKLPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.697637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.609304
• LogD (pH = 7.4): -3.6472118
• Log P: -2.5455377
• 摩尔折射率: 80.2638 cm^3
• 极化性: 30.515858 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.57
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4