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

• ChemBase ID: 190788
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C2)C3)c2oc([N+](=O)[O-])cc2)C1)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(o1)[N+](=O)[O-])C(C)C)C
• InChI: InChI=1S/C18H25N3O4/c1-11(2)17-7-19-9-18(12(3)4,16(17)22)10-20(8-17)15(19)13-5-6-14(25-13)21(23)24/h5-6,11-12,15H,7-10H2,1-4H3/t15?,17-,18+
• InChIKey: WGXFRGMGMBNYCE-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246698
• PubChem CID: 832214

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2205844
• LogD (pH = 7.4): 3.4642522
• Log P: 3.4684389
• Molar Refractivity: 92.2787 cm^3
• Polarizability: 35.822777 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