N-{1-oxaspiro[4.4]nonan-3-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 414307
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(NC1COC2(C1)CCCC2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H26N4O2/c22-16(19-14-10-17(23-12-14)5-1-2-6-17)4-3-13-9-15-11-18-7-8-21(15)20-13/h9,14,18H,1-8,10-12H2,(H,19,22)
• InChIKey: AWGYUQBOASLDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.425241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.851739
• LogD (pH = 7.4): -0.17791896
• Log P: 0.2605942
• 摩尔折射率: 98.2345 cm^3
• 极化性: 34.08794 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.36
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4