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

• ChemBase ID: 477423
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: N1(C(=O)CCCc2sccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)CCCc1cccs1
• InChI: InChI=1S/C15H22N2OS/c18-15(5-1-3-14-4-2-10-19-14)17-12-6-7-13(17)11-16-9-8-12/h2,4,10,12-13,16H,1,3,5-9,11H2/t12-,13+/m1/s1
• InChIKey: DBSDXVWMINZJKR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8245468
• LogD (pH = 7.4): 0.7727304
• Log P: 2.1027853
• Molar Refractivity: 77.7293 cm^3
• Polarizability: 30.511982 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.36
• LOG S: -2.39
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4