2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 651059
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C21H22FN5O/c1-25-11-4-8-21(20(25)28)9-12-26(14-21)19-13-17(15-5-2-3-6-16(15)22)24-18-7-10-23-27(18)19/h2-3,5-7,10,13H,4,8-9,11-12,14H2,1H3
• InChIKey: AJNJDYWWGCRCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9779582
• LogD (pH = 7.4): 2.9779937
• Log P: 2.9779942
• 摩尔折射率: 115.049 cm^3
• 极化性: 40.455868 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2