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

• ChemBase编号: 501697
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCc1c[nH]nc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCc1c[nH]nc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-29-22-8-7-18(17-5-3-2-4-6-17)11-20(22)27-19-12-21(23(27)28)26(15-19)10-9-16-13-24-25-14-16/h2-8,11,13-14,19,21H,9-10,12,15H2,1H3,(H,24,25)/t19-,21-/m0/s1
• InChIKey: URWLGYNUNLWVFP-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.510992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8522401
• LogD (pH = 7.4): 2.724649
• Log P: 2.7620263
• 摩尔折射率: 112.4632 cm^3
• 极化性: 44.282417 Å^3
• 极化表面积: 61.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.51
• 极化表面积: 61.46 Å^2