N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 638245
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12n(nc(c1)CNC(=O)C1C3(OC(=O)C1)CCCC3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H32N4O3/c27-20-13-19(22(29-20)8-4-5-9-22)21(28)23-14-16-12-18-15-25(10-11-26(18)24-16)17-6-2-1-3-7-17/h12,17,19H,1-11,13-15H2,(H,23,28)
• InChIKey: LGDBJPNOSYUWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.956572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2473802
• LogD (pH = 7.4): 1.4615923
• Log P: 1.9463558
• 摩尔折射率: 119.8749 cm^3
• 极化性: 42.646584 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.72
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4