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

• ChemBase编号: 666622
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(N3CCC4(CC(CN(C4)C)c4ccccc4)CC3)ncnc1onc2C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)c1ncnc2c1c(C)no2)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-19-20(23-15-24-21(19)28-25-16)27-10-8-22(9-11-27)12-18(13-26(2)14-22)17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3
• InChIKey: TXIDRMLLHZRYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-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): -0.4231078
• LogD (pH = 7.4): 0.8493907
• Log P: 2.9697127
• 摩尔折射率: 111.8814 cm^3
• 极化性: 42.28979 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.33
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2