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

• ChemBase ID: 586169
• Molecular Formular: C19H19ClN2OS
• Molecular Mass: 358.88496
• Monoisotopic Mass: 358.09066192
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(SC)cc1)c1c(Cl)cccc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2OS/c1-24-15-8-6-13(7-9-15)11-21-12-14-10-18(21)19(23)22(14)17-5-3-2-4-16(17)20/h2-9,14,18H,10-12H2,1H3/t14-,18-/m0/s1
• InChIKey: NETXUOORADQZHD-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-chlorophenyl)-5-{[4-(methylsulfanyl)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2-chlorophenyl)-5-[4-(methylthio)benzyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.36129
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6244752
• LogD (pH = 7.4): 3.9067876
• Log P: 3.9118888
• Molar Refractivity: 99.9851 cm^3
• Polarizability: 38.992596 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.67
• LOG S: -3.06
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3