1-ethyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 734247
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1nn3c(c1)CNCC3)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6O2/c1-2-21-15(24)18-14(23)16(21)3-6-20(7-4-16)11-12-9-13-10-17-5-8-22(13)19-12/h9,17H,2-8,10-11H2,1H3,(H,18,23,24)
• InChIKey: ONWUUSLNJBBYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.455625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.651131
• LogD (pH = 7.4): -1.6819437
• Log P: -1.0741531
• 摩尔折射率: 100.3326 cm^3
• 极化性: 34.316154 Å^3
• 极化表面积: 82.5 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: 2
• Log P: -1.19
• LOG S: -1.92
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3