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

• ChemBase编号: 783524
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: N1(S(=O)(=O)C2CC2)[C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@H](C1)C2
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)S(=O)(=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C21H22N2O4S/c1-27-20-10-7-15(14-5-3-2-4-6-14)11-18(20)23-16-12-19(21(23)24)22(13-16)28(25,26)17-8-9-17/h2-7,10-11,16-17,19H,8-9,12-13H2,1H3/t16-,19-/m0/s1
• InChIKey: ALJKLCVOOPTOFD-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750506
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9365841
• LogD (pH = 7.4): 1.936584
• Log P: 1.9365841
• 摩尔折射率: 104.7392 cm^3
• 极化性: 42.83779 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: 2.67
• LOG S: -4.38
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4