(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(pyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 448565
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: N1(C(=O)[C@H]2N(c3ncccn3)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-28-20-9-8-16(15-6-3-2-4-7-15)12-18(20)26-17-13-19(21(26)27)25(14-17)22-23-10-5-11-24-22/h2-12,17,19H,13-14H2,1H3/t17-,19-/m0/s1
• InChIKey: VIODDMGHIHABOP-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(pyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(pyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-(2-pyrimidinyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.111391
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.089498
• LogD (pH = 7.4): 3.0910835
• Log P: 3.091104
• 摩尔折射率: 106.517 cm^3
• 极化性: 41.683945 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4