8-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 514689
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c12c(nc(nc1N1CCC3(OC(=O)NC3)CCC1)C)oc(n2)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H19N5O3/c1-9-17-12(11-13(18-9)22-10(2)19-11)20-6-3-4-15(5-7-20)8-16-14(21)23-15/h3-8H2,1-2H3,(H,16,21)
• InChIKey: OMZCVKLITMNUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.48827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2540842
• LogD (pH = 7.4): 1.2540863
• Log P: 1.2540896
• 摩尔折射率: 82.1616 cm^3
• 极化性: 31.310343 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.82
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 1