(5s,7s)-5-methyl-2-(naphthalen-1-yl)-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 196918
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1c3c(ccc1)cccc3)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H26N2O/c1-3-11-22-14-23-12-21(2,20(22)25)13-24(15-22)19(23)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,19H,3,11-15H2,1-2H3/t19?,21-,22+
• InChIKey: LGMRMSWQUZKABP-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-methyl-2-(naphthalen-1-yl)-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1R,5R,7S)-5-methyl-2-(naphthalen-1-yl)-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164252828
• PubChem CID: 907422

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.3960862
• LogD (pH = 7.4): 4.6797066
• Log P: 4.7943554
• Molar Refractivity: 100.6628 cm^3
• Polarizability: 40.949745 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds