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

• ChemBase ID: 189621
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1occc1
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)c1ccco1
• InChI: InChI=1S/C15H16N2O2/c1-8-12-10(7-9-13(12)15(9,2)3)17(16-8)14(18)11-5-4-6-19-11/h4-6,9,13H,7H2,1-3H3/t9-,13-/m1/s1
• InChIKey: SDLYSVPSFVIEAJ-NOZJJQNGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245531
• PubChem CID: 904886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6676172
• LogD (pH = 7.4): 1.6676192
• Log P: 1.6676192
• Molar Refractivity: 71.299 cm^3
• Polarizability: 26.685667 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds