1-[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]ethan-1-one

• ChemBase ID: 183432
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: [C@@]12(N(N=C([C@H]1[C@H]1C([C@@H]1C2)(C)C)C)C(=O)C)O
• Canonical SMILES: CC1=NN([C@]2([C@@H]1[C@@H]1[C@H](C1(C)C)C2)O)C(=O)C
• InChI: InChI=1S/C12H18N2O2/c1-6-9-10-8(11(10,3)4)5-12(9,16)14(13-6)7(2)15/h8-10,16H,5H2,1-4H3/t8-,9+,10-,12+/m1/s1
• InChIKey: PVPPTBXEVMTCRI-KLBPJQLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]ethanone

Database IDs

• PubChem SID: 164239342
• PubChem CID: 928339

CALCULATED PROPERTIES

• Acid pKa: 12.278173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5442731
• LogD (pH = 7.4): 0.54428595
• Log P: 0.5442919
• Molar Refractivity: 59.1653 cm^3
• Polarizability: 23.22496 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds