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

• ChemBase编号: 683556
• 分子式: C23H23ClN2O2S
• 平均质量: 426.95892
• 单一同位素质量: 426.11687667
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1)C(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN2O2S/c1-29-20-6-3-2-5-18(20)26-17-13-19(21(26)27)25(14-17)22(28)23(11-4-12-23)15-7-9-16(24)10-8-15/h2-3,5-10,17,19H,4,11-14H2,1H3/t17-,19-/m0/s1
• InChIKey: FYOJJZIZOJTKHW-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-{[1-(4-chlorophenyl)cyclobutyl]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): 4.328493
• LogD (pH = 7.4): 4.328493
• Log P: 4.328493
• 摩尔折射率: 116.2399 cm^3
• 极化性: 45.30634 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: 4.81
• LOG S: -4.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3