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

• ChemBase编号: 707730
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-18-13-20(14-21-18)7-10-24(11-8-20)19-12-16(15-4-2-1-3-5-15)23-17-6-9-22-25(17)19/h1-6,9,12H,7-8,10-11,13-14H2,(H,21,26)
• InChIKey: WNGSNGRLFUJDBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0996432
• LogD (pH = 7.4): 2.0996811
• Log P: 2.0996819
• 摩尔折射率: 109.8841 cm^3
• 极化性: 38.95851 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 1.06
• LOG S: -2.64
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2