3-methyl-7-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 500205
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-23-13-20(27-19(23)26)8-11-24(14-20)12-16-17(15-6-3-2-4-7-15)22-18-21-9-5-10-25(16)18/h2-7,9-10H,8,11-14H2,1H3
• InChIKey: LXKFLSXCQCTXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.516142
• LogD (pH = 7.4): 0.24996698
• Log P: 1.2670441
• 摩尔折射率: 102.3751 cm^3
• 极化性: 40.055885 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: 1.5
• LOG S: -2.12
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3