N-[(8-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 590955
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CCc1cc(N2CCC3(CC2)CCC(O3)CNC(=O)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H27N5O2/c1-3-15-12-18(24-17(22-15)5-9-21-24)23-10-7-19(8-11-23)6-4-16(26-19)13-20-14(2)25/h5,9,12,16H,3-4,6-8,10-11,13H2,1-2H3,(H,20,25)
• InChIKey: MMKMTGYATDIQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.507872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0545487
• LogD (pH = 7.4): 1.054595
• Log P: 1.0545956
• 摩尔折射率: 109.6438 cm^3
• 极化性: 37.847065 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.32
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4