(2S,4R)-3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 181927
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)c1ccccc1)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)c1ccccc1
• InChI: InChI=1S/C16H18N2/c1-10-14-13(9-12-15(14)16(12,2)3)18(17-10)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m1/s1
• InChIKey: RAKGIIJILSWJIO-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC Traditional name: (2S,4R)-3,3,9-trimethyl-7-phenyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

Database IDs

• PubChem SID: 164237837
• PubChem CID: 872652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2141597
• LogD (pH = 7.4): 3.2150126
• Log P: 3.2150235
• Molar Refractivity: 73.6416 cm^3
• Polarizability: 28.640648 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds