2-(dimethylamino)-8-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 366081
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: C1(=NC2(C(=O)N1)CCN(c1oc(nn1)CCC)CC2)N(C)C
• Canonical SMILES: CCCc1nnc(o1)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C14H22N6O2/c1-4-5-10-17-18-13(22-10)20-8-6-14(7-9-20)11(21)15-12(16-14)19(2)3/h4-9H2,1-3H3,(H,15,16,21)
• InChIKey: WDYBSCNLOYLROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18670307
• LogD (pH = 7.4): 0.23005393
• Log P: 0.23912564
• 摩尔折射率: 83.3515 cm^3
• 极化性: 30.306797 Å^3
• 极化表面积: 86.86 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: 1
• Log P: -0.03
• LOG S: -2.72
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4