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

• ChemBase编号: 598999
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(c1nc(nc(c1)CCC)C)CC2
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C17H27N3O2/c1-4-5-13-10-16(19-12(2)18-13)20-8-6-17(7-9-20)14(21)11-15(17)22-3/h10,14-15,21H,4-9,11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: QXCVKOJOBGEMOX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.090882
• Log P: 2.1904187
• 摩尔折射率: 87.6113 cm^3
• 极化性: 33.31884 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.681802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8871399

Provided by Chembridge

• Log P: 1.56
• LOG S: -2.76
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1