1-(2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 861809
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)C(C)(C)C)CC2(CN(Cc3cnc(nc3)c3occc3)CC2)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC2(C1)CCN(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H30N4O2/c1-21(2,3)20(27)26-9-5-7-22(16-26)8-10-25(15-22)14-17-12-23-19(24-13-17)18-6-4-11-28-18/h4,6,11-13H,5,7-10,14-16H2,1-3H3
• InChIKey: RTDQCYOCOMZVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)-2,2-dimethylpropan-1-one
• 别名: 7-(2,2-dimethylpropanoyl)-2-{[2-(2-furyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33246532
• LogD (pH = 7.4): 2.1242013
• Log P: 3.0488827
• 摩尔折射率: 119.8222 cm^3
• 极化性: 42.75017 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.87
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4