(1S,5R)-6-benzyl-3-[3-(thiophen-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 837581
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cscc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCc1ccsc1
• InChI: InChI=1S/C21H24N2O2S/c24-20(9-6-17-10-11-26-15-17)22-13-18-7-8-19(14-22)23(21(18)25)12-16-4-2-1-3-5-16/h1-5,10-11,15,18-19H,6-9,12-14H2/t18-,19+/m0/s1
• InChIKey: XBXUEUPEGZBCMT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[3-(thiophen-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[3-(thiophen-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-[3-(3-thienyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.958557
• LogD (pH = 7.4): 2.9585571
• Log P: 2.9585571
• Molar Refractivity: 102.8453 cm^3
• Polarizability: 39.786304 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.48
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5