8-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 847671
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cn(nc1)c1cc(c(cc1)C)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-4-5-18(10-16(15)2)24-13-17(11-21-24)12-23-8-6-20(7-9-23)14-22(3)19(25)26-20/h4-5,10-11,13H,6-9,12,14H2,1-3H3
• InChIKey: COCCBCDMXWIISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30167744
• LogD (pH = 7.4): 2.0481586
• Log P: 2.6525393
• 摩尔折射率: 102.3113 cm^3
• 极化性: 39.47075 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3