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

• ChemBase编号: 318530
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1(C(=O)[C@H]2N(c3cc(ncn3)CC)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1ncnc(c1)CC)c1ccccc1
• InChI: InChI=1S/C24H24N4O2/c1-3-18-12-23(26-15-25-18)27-14-19-13-21(27)24(29)28(19)20-11-17(9-10-22(20)30-2)16-7-5-4-6-8-16/h4-12,15,19,21H,3,13-14H2,1-2H3/t19-,21-/m0/s1
• InChIKey: FKQYFNVTSKZOLZ-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(6-ethylpyrimidin-4-yl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(6-ethylpyrimidin-4-yl)-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(6-ethyl-4-pyrimidinyl)-2-(4-methoxy-3-biphenylyl)-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): 3.447449
• LogD (pH = 7.4): 3.8306298
• Log P: 3.8386815
• 摩尔折射率: 116.1029 cm^3
• 极化性: 45.28815 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.92
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5