(1S,4S)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 503971
• Molecular Formular: C23H21N3O3S
• Molecular Mass: 419.49614
• Monoisotopic Mass: 419.13036255
• SMILES: N1(C(=O)c2c(noc2C)c2ccccc2)[C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C23H21N3O3S/c1-14-20(21(24-29-14)15-8-4-3-5-9-15)23(28)25-13-16-12-18(25)22(27)26(16)17-10-6-7-11-19(17)30-2/h3-11,16,18H,12-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: CJVFMGANJDWLFG-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133143
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2616212
• LogD (pH = 7.4): 3.2616222
• Log P: 3.2616222
• Molar Refractivity: 116.8653 cm^3
• Polarizability: 45.29372 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.82
• LOG S: -4.23
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3