2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 474256
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(N3CC4(C(=O)N(CCC4)CCO)CC3)ncnc2oc(n1)CC
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C17H23N5O3/c1-2-12-20-13-14(18-11-19-15(13)25-12)22-7-5-17(10-22)4-3-6-21(8-9-23)16(17)24/h11,23H,2-10H2,1H3
• InChIKey: GXBXHHIJFBORIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5515236
• LogD (pH = 7.4): 0.55172354
• Log P: 0.5517261
• 摩尔折射率: 92.0549 cm^3
• 极化性: 34.975807 Å^3
• 极化表面积: 95.59 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.61
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4