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

• ChemBase编号: 326574
• 分子式: C27H24N2O4
• 平均质量: 440.49046
• 单一同位素质量: 440.17360726
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)c1c(C(=O)C)cccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)c1ccccc1C(=O)C)c1ccccc1
• InChI: InChI=1S/C27H24N2O4/c1-17(30)21-10-6-7-11-22(21)26(31)28-16-20-15-24(28)27(32)29(20)23-14-19(12-13-25(23)33-2)18-8-4-3-5-9-18/h3-14,20,24H,15-16H2,1-2H3/t20-,24-/m0/s1
• InChIKey: KVEKUALCJSRUKD-RDPSFJRHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089226
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0834243
• LogD (pH = 7.4): 3.0834243
• Log P: 3.0834243
• 摩尔折射率: 124.7527 cm^3
• 极化性: 48.898533 Å^3
• 极化表面积: 66.92 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: 4.65
• LOG S: -4.85
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4