1-{5-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 313946
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N1(C(=O)c2sc(cc2)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)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)19-9-10-20(26-19)21(25)23-13-17-7-8-18(23)14-22(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3/t17-,18+/m1/s1
• InChIKey: CXTSRSGDLPJYMA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685546
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1961063
• LogD (pH = 7.4): 2.7520902
• Log P: 3.0158854
• Molar Refractivity: 104.4907 cm^3
• Polarizability: 39.97417 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -4.09
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4