(5s,7s)-5,7-diethyl-2-(5-nitrofuran-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 191090
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1oc([N+](=O)[O-])cc1)C2)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(o1)[N+](=O)[O-])CC
• InChI: InChI=1S/C16H21N3O4/c1-3-15-7-17-9-16(4-2,14(15)20)10-18(8-15)13(17)11-5-6-12(23-11)19(21)22/h5-6,13H,3-4,7-10H2,1-2H3/t13?,15-,16+
• InChIKey: AECYXACDIKKMNV-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5,7-diethyl-2-(5-nitrofuran-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-5,7-diethyl-2-(5-nitrofuran-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164247000
• PubChem CID: 832213

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7852135
• LogD (pH = 7.4): 2.8928406
• Log P: 2.8944006
• Molar Refractivity: 83.1815 cm^3
• Polarizability: 32.15905 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds