(2S,4R)-3,3,10-trimethyl-8-(4-nitrophenyl)-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

• ChemBase ID: 190802
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: C1([C@@H]2[C@H]1Cc1c2c(nc(n1)c1ccc([N+](=O)[O-])cc1)C)(C)C
• Canonical SMILES: Cc1nc(nc2c1[C@H]1[C@@H](C2)C1(C)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1
• InChIKey: QCAZKFOEFWNOMV-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-3,3,10-trimethyl-8-(4-nitrophenyl)-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-triene
• IUPAC Traditional name: (2S,4R)-3,3,10-trimethyl-8-(4-nitrophenyl)-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-triene

Database IDs

• PubChem SID: 164246712
• PubChem CID: 905523

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8272784
• LogD (pH = 7.4): 3.828046
• Log P: 3.8280559
• Molar Refractivity: 94.2247 cm^3
• Polarizability: 31.86818 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds