8-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 820808
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n12c(nc(cc1N1CCC3(OC(=O)OC3)CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-14-11-17-21-16(15-5-3-2-4-6-15)12-18(24(17)22-14)23-9-7-20(8-10-23)13-26-19(25)27-20/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: KSIZSZPGPXLGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1451538
• LogD (pH = 7.4): 3.1454692
• Log P: 3.1454732
• 摩尔折射率: 109.2312 cm^3
• 极化性: 39.12345 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2