6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carboxamide

• ChemBase ID: 181009
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N1(C2(C(C3C(C3C2)(C)C)C(=N1)C)O)C(=O)N
• Canonical SMILES: CC1=NN(C2(C1C1C(C1(C)C)C2)O)C(=O)N
• InChI: InChI=1S/C11H17N3O2/c1-5-7-8-6(10(8,2)3)4-11(7,16)14(13-5)9(12)15/h6-8,16H,4H2,1-3H3,(H2,12,15)
• InChIKey: XJSFANPLCWXPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carboxamide
• IUPAC Traditional name: 6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carboxamide

Database IDs

• PubChem SID: 164236919
• PubChem CID: 2729415

CALCULATED PROPERTIES

• Acid pKa: 12.249266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21073675
• LogD (pH = 7.4): 0.21074013
• Log P: 0.21074638
• Molar Refractivity: 57.842 cm^3
• Polarizability: 22.547203 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds