3-hexyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 459388
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c2n(nc1)CCCC2
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C21H32N4O3/c1-2-3-4-6-11-24-16-21(28-20(24)27)9-13-23(14-10-21)19(26)17-15-22-25-12-7-5-8-18(17)25/h15H,2-14,16H2,1H3
• InChIKey: AMGJUGLNROYXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2304516
• LogD (pH = 7.4): 2.230489
• Log P: 2.2304895
• 摩尔折射率: 118.7184 cm^3
• 极化性: 40.87327 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.39
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6