9-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 700896
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c12c(N3CCC4(CC(CN(C4)C)c4ccccc4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-3-19-26-20-21(24-16-25-22(20)29-19)28-11-9-23(10-12-28)13-18(14-27(2)15-23)17-7-5-4-6-8-17/h4-8,16,18H,3,9-15H2,1-2H3
• InChIKey: DJQYAQIQQSYSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23803507
• LogD (pH = 7.4): 1.5176919
• Log P: 3.6251395
• 摩尔折射率: 115.2529 cm^3
• 极化性: 44.13064 Å^3
• 极化表面积: 58.29 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: 3.06
• LOG S: -3.66
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3