8-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 852900
• 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)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-20-23-15-21(28-20)8-4-11-25(13-9-21)14-17-18(16-6-2-1-3-7-16)24-19-22-10-5-12-26(17)19/h1-3,5-7,10,12H,4,8-9,11,13-15H2,(H,23,27)
• InChIKey: QUVWNLIKLHCYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.085068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6163383
• LogD (pH = 7.4): -0.059544604
• Log P: 1.6206905
• 摩尔折射率: 106.9884 cm^3
• 极化性: 41.898594 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.16
• LOG S: -2.79
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3