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

• ChemBase ID: 200534
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccccc1)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1)C
• InChI: InChI=1S/C19H26N2O/c1-3-4-10-19-13-20-11-18(2,17(19)22)12-21(14-19)16(20)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3/t16?,18-,19+
• InChIKey: BPDXQTCWFAIEEH-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256444
• PubChem CID: 1758121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3736055
• LogD (pH = 7.4): 4.215219
• Log P: 4.2494473
• Molar Refractivity: 88.8136 cm^3
• Polarizability: 35.22362 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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