2-(5-acetylthiophen-3-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethan-1-one

• ChemBase ID: 389832
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O2S/c1-10(18)14-6-11(9-20-14)7-15(19)17-12-2-3-13(17)8-16-5-4-12/h6,9,12-13,16H,2-5,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: RNKRSCPTJIDCSZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone
• Synonyms: 1-(4-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1016607
• LogD (pH = 7.4): -0.46496326
• Log P: 0.7712955
• Molar Refractivity: 78.7761 cm^3
• Polarizability: 30.598707 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.0
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3