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

• ChemBase编号: 684001
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1oc(nn1)C1CC1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H24N4O4/c1-11(22)21-10-17(8-13(21)16(23)24)4-6-20(7-5-17)9-14-18-19-15(25-14)12-2-3-12/h12-13H,2-10H2,1H3,(H,23,24)
• InChIKey: ZRPHPDYLPJTYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8627598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.450098
• LogD (pH = 7.4): -3.8148293
• Log P: -3.461544
• 摩尔折射率: 89.7299 cm^3
• 极化性: 34.16249 Å^3
• 极化表面积: 99.77 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: 1
• Log P: -0.74
• LOG S: -2.42
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4