7-methyl-2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 790793
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-24-12-5-9-21(20(24)27)10-13-25(15-21)19-14-17(16-6-3-2-4-7-16)23-18-8-11-22-26(18)19/h2-4,6-8,11,14H,5,9-10,12-13,15H2,1H3
• InChIKey: ASEQPUZXMAWFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-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): 2.8352537
• LogD (pH = 7.4): 2.8352916
• Log P: 2.835292
• 摩尔折射率: 114.8326 cm^3
• 极化性: 40.802357 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: 2.18
• LOG S: -3.7
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2