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

• ChemBase ID: 194419
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCOC(=O)C)(C)C
• Canonical SMILES: CC(=O)OCCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C14H20N2O2/c1-8-12-11(7-10-13(12)14(10,3)4)16(15-8)5-6-18-9(2)17/h10,13H,5-7H2,1-4H3/t10-,13-/m1/s1
• InChIKey: MIXVHAAVIXCSIZ-ZWNOBZJWSA-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]ethyl acetate
• IUPAC Traditional name: 2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethyl acetate

Database IDs

• PubChem SID: 164250329
• PubChem CID: 906811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3061923
• LogD (pH = 7.4): 1.3080646
• Log P: 1.3080885
• Molar Refractivity: 79.6271 cm^3
• Polarizability: 26.472383 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds