1-{5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 771968
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H24N2O2S/c1-14(25)18-7-8-19(27-18)22(26)24-13-17(15-5-3-2-4-6-15)21-20(24)16-9-11-23(21)12-10-16/h2-8,16-17,20-21H,9-13H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: BHQLQNVDVSLIDI-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Log P: 2.811185
• Molar Refractivity: 107.0549 cm^3
• Polarizability: 41.089348 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.685313
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2885213
• LogD (pH = 7.4): 2.661664

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -4.47
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0