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

• ChemBase编号: 366877
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: [C@@H]12N(S(=O)(=O)CC)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)CC)c1ccccc1
• InChI: InChI=1S/C20H22N2O4S/c1-3-27(24,25)21-13-16-12-18(21)20(23)22(16)17-11-15(9-10-19(17)26-2)14-7-5-4-6-8-14/h4-11,16,18H,3,12-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: BKVFPCUKYNGYQT-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750842
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6756383
• LogD (pH = 7.4): 1.6756382
• Log P: 1.6756383
• 摩尔折射率: 102.1528 cm^3
• 极化性: 41.724052 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.83
• LOG S: -4.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4