9-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 494794
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: n1c(cc(nc1N)N(C)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1cc(nc(n1)N)N(C)C
• InChI: InChI=1S/C20H32N6O2/c1-24(2)16-12-17(23-19(21)22-16)25-9-7-20(8-10-25)6-5-18(27)26(14-20)13-15-4-3-11-28-15/h12,15H,3-11,13-14H2,1-2H3,(H2,21,22,23)
• InChIKey: JPRMZILFPLLQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-amino-6-(dimethylamino)pyrimidin-4-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.039948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2681272
• LogD (pH = 7.4): 1.481828
• Log P: 1.6077306
• 摩尔折射率: 112.2697 cm^3
• 极化性: 41.157383 Å^3
• 极化表面积: 87.82 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.26
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4