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

• ChemBase ID: 194196
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccccc1)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1)C
• InChI: InChI=1S/C18H24N2O/c1-3-9-18-12-19-10-17(2,16(18)21)11-20(13-18)15(19)14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15?,17-,18+
• InChIKey: ZHWNWKASNCBDGI-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250106
• PubChem CID: 752724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8426573
• LogD (pH = 7.4): 3.7623692
• Log P: 3.8048787
• Molar Refractivity: 84.2126 cm^3
• Polarizability: 33.37828 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds