(1S,4S)-5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 636673
• 分子式: C22H21ClN2O2S
• 平均质量: 412.93234
• 单一同位素质量: 412.1012266
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)C1(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN2O2S/c1-28-19-5-3-2-4-17(19)25-16-12-18(20(25)26)24(13-16)21(27)22(10-11-22)14-6-8-15(23)9-7-14/h2-9,16,18H,10-13H2,1H3/t16-,18-/m0/s1
• InChIKey: MHOXFLUBKKUVAU-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.143529
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8839245
• LogD (pH = 7.4): 3.8839245
• Log P: 3.8839245
• 摩尔折射率: 111.6389 cm^3
• 极化性: 43.46715 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3