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

• ChemBase ID: 518634
• Molecular Formular: C16H22N2O4S2
• Molecular Mass: 370.48688
• Monoisotopic Mass: 370.10209919
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H22N2O4S2/c1-11(19)15-5-13(10-23-15)6-16(20)18-8-12-3-4-14(18)9-17(7-12)24(2,21)22/h5,10,12,14H,3-4,6-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ATABFJQKBKVFOO-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13892873
• LogD (pH = 7.4): -0.13892862
• Log P: -0.1389286
• Molar Refractivity: 92.0176 cm^3
• Polarizability: 36.315933 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -2.48
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3