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

• ChemBase ID: 182341
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1ccccc1
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)c1ccccc1
• InChI: InChI=1S/C17H18N2O/c1-10-14-13(9-12-15(14)17(12,2)3)19(18-10)16(20)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m1/s1
• InChIKey: PFTFUPLYGXJWEO-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238251
• PubChem CID: 927987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6073706
• LogD (pH = 7.4): 2.6073725
• Log P: 2.6073725
• Molar Refractivity: 78.9081 cm^3
• Polarizability: 29.795996 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds