2-{4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 510302
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(N2C[C@@H]3CN[C@H](C2)CC3)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C18H22N4O/c1-12-8-17(22-10-13-6-7-14(11-22)19-9-13)21-18(20-12)15-4-2-3-5-16(15)23/h2-5,8,13-14,19,23H,6-7,9-11H2,1H3/t13-,14-/m0/s1
• InChIKey: SXJLZZMZVWZYSD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.338446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0936705
• LogD (pH = 7.4): 1.5022782
• Log P: 1.6797318
• 摩尔折射率: 102.0247 cm^3
• 极化性: 35.28497 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: 2.82
• LOG S: -1.27
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2