2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 792694
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H28N2O3S/c1-14(23)19-8-16(13-26-19)9-20(24)22-11-15-2-3-18(22)12-21(10-15)17-4-6-25-7-5-17/h8,13,15,17-18H,2-7,9-12H2,1H3/t15-,18+/m0/s1
• InChIKey: MUJQJWHPFXCCBF-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9868267
• LogD (pH = 7.4): -0.31139868
• Log P: 1.1003244
• Molar Refractivity: 102.6209 cm^3
• Polarizability: 39.773342 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -4.52
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4