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

• ChemBase ID: 191153
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1oc([N+](=O)[O-])cc1)C2)CCC)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(o1)[N+](=O)[O-])CCC
• InChI: InChI=1S/C18H25N3O4/c1-3-7-17-9-19-11-18(8-4-2,16(17)22)12-20(10-17)15(19)13-5-6-14(25-13)21(23)24/h5-6,15H,3-4,7-12H2,1-2H3/t15?,17-,18+
• InChIKey: NASKTTUPRXSSRC-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247063
• PubChem CID: 884592

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6363022
• LogD (pH = 7.4): 3.7813373
• Log P: 3.783538
• Molar Refractivity: 92.3835 cm^3
• Polarizability: 35.822777 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds