2-(2-amino-6-methylpyrimidin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 601204
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-13-11-15(21-17(19)20-13)22-8-6-18(12-22)5-2-7-23(16(18)24)14-3-9-25-10-4-14/h11,14H,2-10,12H2,1H3,(H2,19,20,21)
• InChIKey: RKHNQDZAOBVKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-amino-6-methylpyrimidin-4-yl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.021206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1942123
• LogD (pH = 7.4): -0.05434228
• Log P: 0.6465622
• 摩尔折射率: 97.7907 cm^3
• 极化性: 36.262924 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 2