(1S,6R)-9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 676967
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc(c2c(O)cccc2)nc(c1)C)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H22N4O2/c1-12-9-17(21-19(20-12)15-5-3-4-6-16(15)24)23-13-7-8-14(23)11-22(2)18(25)10-13/h3-6,9,13-14,24H,7-8,10-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: FEFQWCNNZCBOPK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 7.341991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.588489
• LogD (pH = 7.4): 2.5019534
• Log P: 2.7254336
• 摩尔折射率: 106.7599 cm^3
• 极化性: 36.80263 Å^3
• 极化表面积: 69.56 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: 2.17
• LOG S: -2.94
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2