(1R,3S)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 746933
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C15H24N4O2/c1-10-8-13(16-2)18-14(17-10)19-6-4-15(5-7-19)11(20)9-12(15)21-3/h8,11-12,20H,4-7,9H2,1-3H3,(H,16,17,18)/t11-,12+/m1/s1
• InChIKey: SGYNBJQIHFOMIQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

Provided by Chembridge

• Log P: 2.18
• LOG S: -3.19
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 83.8988 cm^3
• 极化性: 30.870253 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.6818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2203368
• LogD (pH = 7.4): 0.03203823
• Log P: 0.5621566