(1S,5R)-3-benzoyl-6-(5-ethylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 828549
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N1(C(=O)c2sc(cc2)CC)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-2-18-10-11-19(26-18)21(25)23-13-15-8-9-17(23)14-22(12-15)20(24)16-6-4-3-5-7-16/h3-7,10-11,15,17H,2,8-9,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: FBPLPYUHWODNCA-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzoyl-6-(5-ethylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzoyl-6-(5-ethylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzoyl-6-[(5-ethyl-2-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7728233
• LogD (pH = 7.4): 3.7728236
• Log P: 3.7728236
• Molar Refractivity: 104.2132 cm^3
• Polarizability: 39.297497 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -4.07
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3