(1R,5S)-3-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 602629
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: C1(=O)[C@H]2CN(Cc3oc(cc3)Sc3ccc(cc3)C)C[C@@H](N1)CC2
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H22N2O2S/c1-13-2-7-17(8-3-13)24-18-9-6-16(23-18)12-21-10-14-4-5-15(11-21)20-19(14)22/h2-3,6-9,14-15H,4-5,10-12H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: XQZVZBZUQCSWLQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.98
• Polar Surface Area: 45.48 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.483395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87443995
• LogD (pH = 7.4): 2.6332228
• Log P: 3.3003447
• Molar Refractivity: 96.6182 cm^3
• Polarizability: 37.60527 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4