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

• ChemBase ID: 183806
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: [C@@H]12C([C@@H]1Cc1c2c(n[nH]1)C)(C)C
• Canonical SMILES: Cc1n[nH]c2c1[C@H]1[C@@H](C2)C1(C)C
• InChI: InChI=1S/C10H14N2/c1-5-8-7(12-11-5)4-6-9(8)10(6,2)3/h6,9H,4H2,1-3H3,(H,11,12)/t6-,9-/m1/s1
• InChIKey: BXPXTOORXLMQOD-HZGVNTEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239716
• PubChem CID: 766473

CALCULATED PROPERTIES

• Acid pKa: 16.052382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.430494
• LogD (pH = 7.4): 1.4333525
• Log P: 1.4333891
• Molar Refractivity: 48.9673 cm^3
• Polarizability: 18.32792 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds