2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 507314
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2c4c(ncn2)[nH]cc4)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H24N6O2/c1-13-16(14(2)28-24-13)10-26-11-20(9-17(26)27)4-7-25(8-5-20)19-15-3-6-21-18(15)22-12-23-19/h3,6,12H,4-5,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: UVZFTOKZBLGXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.562929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42293817
• LogD (pH = 7.4): 0.8831009
• Log P: 1.0783856
• 摩尔折射率: 106.8604 cm^3
• 极化性: 39.669323 Å^3
• 极化表面积: 91.15 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: 1
• Log P: 0.95
• LOG S: -2.78
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3