2-(3-methoxypropyl)-9-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 598293
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cc(=O)n3c([nH]2)cc(n3)C)CCC1=O
• InChI: InChI=1S/C21H31N5O3/c1-16-12-18-22-17(13-20(28)26(18)23-16)14-24-9-6-21(7-10-24)5-4-19(27)25(15-21)8-3-11-29-2/h12-13,22H,3-11,14-15H2,1-2H3
• InChIKey: BWENQSKLQWTNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.656293
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3405728
• LogD (pH = 7.4): -0.59651124
• Log P: -0.0016264364
• 摩尔折射率: 113.579 cm^3
• 极化性: 42.421227 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.62
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6