(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 668272
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)c1n[nH]cc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1n[nH]cc1)c1ccccc1
• InChI: InChI=1S/C22H20N4O3/c1-29-20-8-7-15(14-5-3-2-4-6-14)11-18(20)26-16-12-19(22(26)28)25(13-16)21(27)17-9-10-23-24-17/h2-11,16,19H,12-13H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: MYZVUKYLWWVUAN-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.251746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2158017
• LogD (pH = 7.4): 2.2152052
• Log P: 2.2158113
• 摩尔折射率: 107.6653 cm^3
• 极化性: 41.976982 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.81
• LOG S: -2.72
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4