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

• ChemBase ID: 190834
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1oc([N+](=O)[O-])cc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C14H17N3O4/c1-13-5-15-7-14(2,12(13)18)8-16(6-13)11(15)9-3-4-10(21-9)17(19)20/h3-4,11H,5-8H2,1-2H3/t11?,13-,14+
• InChIKey: DTWFWAJUJUJRBY-QXMXGUDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246744
• PubChem CID: 832212

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9607328
• LogD (pH = 7.4): 2.0046735
• Log P: 2.0052633
• Molar Refractivity: 73.9795 cm^3
• Polarizability: 28.50163 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds