3-methyl-8-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 468973
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-24-15-21(28-20(24)27)8-12-25(13-9-21)14-17-18(16-6-3-2-4-7-16)23-19-22-10-5-11-26(17)19/h2-7,10-11H,8-9,12-15H2,1H3
• InChIKey: BYVQWABXRCPEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5217258
• LogD (pH = 7.4): 0.23476917
• Log P: 1.3270038
• 摩尔折射率: 107.2405 cm^3
• 极化性: 41.898594 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.65
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3