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

• ChemBase ID: 184992
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CC(=O)O)(C)C
• Canonical SMILES: OC(=O)Cn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C12H16N2O2/c1-6-10-8(14(13-6)5-9(15)16)4-7-11(10)12(7,2)3/h7,11H,4-5H2,1-3H3,(H,15,16)/t7-,11-/m1/s1
• InChIKey: RVIRSEHMYVUREV-RDDDGLTNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240902
• PubChem CID: 748615

CALCULATED PROPERTIES

• Acid pKa: 4.085847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50202376
• LogD (pH = 7.4): -2.1381662
• Log P: 0.6431392
• Molar Refractivity: 70.2679 cm^3
• Polarizability: 22.556017 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds