2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 572702
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H26N2O2S/c1-16(25)21-9-19(15-27-21)10-22(26)24-13-18-7-8-20(24)14-23(12-18)11-17-5-3-2-4-6-17/h2-6,9,15,18,20H,7-8,10-14H2,1H3/t18-,20+/m0/s1
• InChIKey: UIWQEKNZVYZMIG-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 1-(4-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34834948
• LogD (pH = 7.4): 2.1172805
• Log P: 2.8636115
• Molar Refractivity: 108.758 cm^3
• Polarizability: 42.01168 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: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.25
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5