(1S,5R)-6-(2-methoxyethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 585016
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(SC)cc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H26N2O3S/c1-24-10-9-21-16-6-5-15(19(21)23)12-20(13-16)18(22)11-14-3-7-17(25-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KJTCOYGPVLBIKS-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-{[4-(methylthio)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5903147
• LogD (pH = 7.4): 1.590315
• Log P: 1.590315
• Molar Refractivity: 100.3283 cm^3
• Polarizability: 38.966892 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -3.25
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6