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

• ChemBase编号: 643392
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: [C@@H]12N(S(=O)(=O)C)C[C@@H](N(C1=O)c1cc(ccc1OC)c1ccccc1)C2
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C19H20N2O4S/c1-25-18-9-8-14(13-6-4-3-5-7-13)10-16(18)21-15-11-17(19(21)22)20(12-15)26(2,23)24/h3-10,15,17H,11-12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: LKBFNWJVAAUBEF-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751165
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1666412
• LogD (pH = 7.4): 1.166641
• Log P: 1.1666412
• 摩尔折射率: 97.2804 cm^3
• 极化性: 39.883656 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3