(1S,6R)-9-[2-(thiophen-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 500797
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: N1(C(=O)Cc2cscc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C13H16N2O2S/c16-12-6-10-1-2-11(7-14-12)15(10)13(17)5-9-3-4-18-8-9/h3-4,8,10-11H,1-2,5-7H2,(H,14,16)/t10-,11+/m1/s1
• InChIKey: XFWJENBTNOPDCZ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(thiophen-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[2-(thiophen-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(3-thienylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51738167
• LogD (pH = 7.4): 0.51738167
• Log P: 0.5173817
• Molar Refractivity: 68.5023 cm^3
• Polarizability: 26.557142 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.67
• LOG S: -2.55
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2