2-ethyl-8-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 362864
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12c(N3CCC4(CN(C(=O)C4)CC)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C17H23N5O2/c1-3-12-20-14-15(18-11-19-16(14)24-12)22-7-5-17(6-8-22)9-13(23)21(4-2)10-17/h11H,3-10H2,1-2H3
• InChIKey: WGQUSZDMADMUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0864962
• LogD (pH = 7.4): 1.0866991
• Log P: 1.0867018
• 摩尔折射率: 90.4594 cm^3
• 极化性: 34.3221 Å^3
• 极化表面积: 75.36 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: 0.61
• LOG S: -2.12
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3