2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 525030
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC2(OCCC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-19(17(2)24(22-16)18-7-4-3-5-8-18)15-20(25)23-12-10-21(11-13-23)9-6-14-26-21/h3-5,7-8H,6,9-15H2,1-2H3
• InChIKey: CBBKGQQKIITEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.958004
• LogD (pH = 7.4): 1.9588945
• Log P: 1.9589059
• 摩尔折射率: 102.9902 cm^3
• 极化性: 39.78564 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: 2.87
• LOG S: -4.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3