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

• ChemBase编号: 786760
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c12c(N3CCC4(CN(C(=O)CC4)CCc4nc[nH]c4)CC3)ncnc1onc2C
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H25N7O2/c1-14-17-18(23-13-24-19(17)29-25-14)26-8-5-20(6-9-26)4-2-16(28)27(11-20)7-3-15-10-21-12-22-15/h10,12-13H,2-9,11H2,1H3,(H,21,22)
• InChIKey: VOFYJCPLYTZCKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34923127
• LogD (pH = 7.4): 0.39147034
• Log P: 0.4435234
• 摩尔折射率: 108.6849 cm^3
• 极化性: 40.744926 Å^3
• 极化表面积: 104.04 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: -0.02
• LOG S: -3.37
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 4