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

• ChemBase编号: 602015
• 分子式: C20H19ClN2O2S
• 平均质量: 386.89506
• 单一同位素质量: 386.08557654
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1c(Cl)cccc1)C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O2S/c1-26-18-9-5-4-8-16(18)23-14-11-17(20(23)25)22(12-14)19(24)10-13-6-2-3-7-15(13)21/h2-9,14,17H,10-12H2,1H3/t14-,17-/m0/s1
• InChIKey: KSFLCAVCTXEYQE-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.144214
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2486498
• LogD (pH = 7.4): 3.2486498
• Log P: 3.2486498
• 摩尔折射率: 104.3656 cm^3
• 极化性: 40.51851 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: 3.9
• LOG S: -3.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3