2-(cyclopropylmethyl)-8-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 631259
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n12c(=O)c(C(=O)N3CC4(CN(C(=O)CC4)CC4CC4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C21H27N5O3/c1-14-9-17-22-10-16(20(29)26(17)23-14)19(28)24-8-2-6-21(12-24)7-5-18(27)25(13-21)11-15-3-4-15/h9-10,15,22H,2-8,11-13H2,1H3
• InChIKey: CRVOEBKJHHUZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.883506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2856149
• LogD (pH = 7.4): 0.28548187
• Log P: 0.28561738
• 摩尔折射率: 108.0584 cm^3
• 极化性: 40.710842 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.25
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3