(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(6-methylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 537864
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: N1(C(=O)[C@H]2N(c3cc(ncn3)C)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1ncnc(c1)C)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-15-10-22(25-14-24-15)26-13-18-12-20(26)23(28)27(18)19-11-17(8-9-21(19)29-2)16-6-4-3-5-7-16/h3-11,14,18,20H,12-13H2,1-2H3/t18-,20-/m0/s1
• InChIKey: WSEDCYBTKUAXOD-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(6-methylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(6-methylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-(6-methyl-4-pyrimidinyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.160953
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.639554
• LogD (pH = 7.4): 3.1262488
• Log P: 3.1381457
• 摩尔折射率: 111.476 cm^3
• 极化性: 43.444416 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: 2.75
• LOG S: -4.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4