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

• ChemBase ID: 194095
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCOC(=O)c1ccccc1)(C)C
• Canonical SMILES: O=C(c1ccccc1)OCCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C19H22N2O2/c1-12-16-15(11-14-17(16)19(14,2)3)21(20-12)9-10-23-18(22)13-7-5-4-6-8-13/h4-8,14,17H,9-11H2,1-3H3/t14-,17-/m1/s1
• InChIKey: ARIKICOTWYDOBE-RHSMWYFYSA-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 benzoate
• 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 benzoate

Database IDs

• PubChem SID: 164250005
• PubChem CID: 906707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3603668
• LogD (pH = 7.4): 3.3622391
• Log P: 3.362263
• Molar Refractivity: 100.2976 cm^3
• Polarizability: 34.18386 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds