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

• ChemBase ID: 597797
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3c(C)cccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-3-4-6-17(14)25-13-18(22)20-11-15-7-8-16(12-20)21(19(15)23)9-10-24-2/h3-6,15-16H,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JUKRVJRVLXCYOR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.824276
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6326374
• LogD (pH = 7.4): 1.6326375
• Log P: 1.6326375
• Molar Refractivity: 100.2941 cm^3
• Polarizability: 38.89656 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: 2.1
• LOG S: -3.64
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6