(2R,4S)-3,3,10-trimethyl-8-phenyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

• ChemBase ID: 184343
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: C1([C@H]2[C@@H]1Cc1c2c(nc(n1)c1ccccc1)C)(C)C
• Canonical SMILES: Cc1nc(nc2c1[C@@H]1[C@H](C2)C1(C)C)c1ccccc1
• InChI: InChI=1S/C17H18N2/c1-10-14-13(9-12-15(14)17(12,2)3)19-16(18-10)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m0/s1
• InChIKey: VVZNGIWLPQQXHU-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-3,3,10-trimethyl-8-phenyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-triene
• IUPAC Traditional name: (2R,4S)-3,3,10-trimethyl-8-phenyl-7,9-diazatricyclo[4.4.0.0^2,^4]deca-1(10),6,8-triene

Database IDs

• PubChem SID: 164240253
• PubChem CID: 11859930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8709848
• LogD (pH = 7.4): 3.872148
• Log P: 3.8721628
• Molar Refractivity: 86.9 cm^3
• Polarizability: 30.055986 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds