8-(2-amino-6-methylpyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 515626
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nc(nc(c2)C)N)CC3)c(onc1C)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N6O2/c1-12-8-16(22-18(20)21-12)24-6-4-19(5-7-24)9-17(26)25(11-19)10-15-13(2)23-27-14(15)3/h8H,4-7,9-11H2,1-3H3,(H2,20,21,22)
• InChIKey: GNGFXGXAFUIJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methylpyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-amino-6-methylpyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-amino-6-methyl-4-pyrimidinyl)-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2493109
• LogD (pH = 7.4): -0.1147584
• Log P: 0.5933918
• 摩尔折射率: 105.0592 cm^3
• 极化性: 38.052223 Å^3
• 极化表面积: 101.38 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: 0.96
• LOG S: -2.72
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3