(1R,5S)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 585214
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: C1(=O)[C@H]2CN(Cc3sc(cc3)CC(C)C)C[C@@H](N1)CC2
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C16H24N2OS/c1-11(2)7-14-5-6-15(20-14)10-18-8-12-3-4-13(9-18)17-16(12)19/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: JLFRSDRULAPRSG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-[(5-isobutyl-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.054350514
• LogD (pH = 7.4): 1.501287
• Log P: 3.1835349
• Molar Refractivity: 82.8685 cm^3
• Polarizability: 32.271896 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.07
• LOG S: -3.1
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4