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

• ChemBase ID: 191241
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)CCC1CCCC1)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)CCC1CCCC1
• InChI: InChI=1S/C18H26N2O/c1-11-16-14(10-13-17(16)18(13,2)3)20(19-11)15(21)9-8-12-6-4-5-7-12/h12-13,17H,4-10H2,1-3H3/t13-,17-/m1/s1
• InChIKey: CYTIRJJNRSZDST-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247151
• PubChem CID: 905584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0552995
• LogD (pH = 7.4): 3.055302
• Log P: 3.055302
• Molar Refractivity: 84.0149 cm^3
• Polarizability: 32.389683 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds