2-(3-methoxypropyl)-9-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 775989
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12c(N3CCC4(CN(C(=O)CC4)CCCOC)CC3)ncnc1onc2C
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H27N5O3/c1-14-16-17(20-13-21-18(16)27-22-14)23-9-6-19(7-10-23)5-4-15(25)24(12-19)8-3-11-26-2/h13H,3-12H2,1-2H3
• InChIKey: IBHHKZAIMLLRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5282856
• LogD (pH = 7.4): 0.5319727
• Log P: 0.5320199
• 摩尔折射率: 102.8492 cm^3
• 极化性: 38.71315 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5