8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 512153
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(nc(cc1C)C)c1cc(CN2C(=O)CCC3(OCCC3)CC2)ccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1cccc(c1)n1nc(cc1C)C)CCCO2
• InChI: InChI=1S/C21H27N3O2/c1-16-13-17(2)24(22-16)19-6-3-5-18(14-19)15-23-11-10-21(8-4-12-26-21)9-7-20(23)25/h3,5-6,13-14H,4,7-12,15H2,1-2H3
• InChIKey: XOPOKPRQZMVXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1862931
• LogD (pH = 7.4): 2.1875908
• Log P: 2.1876073
• 摩尔折射率: 102.8798 cm^3
• 极化性: 39.784313 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3