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

• ChemBase编号: 559140
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1oc(nn1)c1occc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C18H22N4O5/c1-12(23)22-11-18(9-13(22)17(24)25)4-6-21(7-5-18)10-15-19-20-16(27-15)14-3-2-8-26-14/h2-3,8,13H,4-7,9-11H2,1H3,(H,24,25)
• InChIKey: LVXUQTVHIOXYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-{[5-(2-furyl)-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: 3.8485487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3250208
• LogD (pH = 7.4): -3.5393574
• Log P: -3.3283517
• 摩尔折射率: 105.3825 cm^3
• 极化性: 36.60427 Å^3
• 极化表面积: 112.91 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: 8
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.27
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 4