2-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 758655
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(c2c(O)cccc2)nc(c1)C)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C17H20N4O/c1-11-8-16(21-12-6-7-13(21)10-18-9-12)20-17(19-11)14-4-2-3-5-15(14)22/h2-5,8,12-13,18,22H,6-7,9-10H2,1H3/t12-,13+
• InChIKey: RFVJBXFUNDAHNB-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3258123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.041831974
• LogD (pH = 7.4): 1.5733614
• Log P: 1.7255197
• 摩尔折射率: 97.0847 cm^3
• 极化性: 33.440945 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.35
• LOG S: -0.75
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2