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

• ChemBase ID: 199417
• Molecular Formular: C15H26N2O
• Molecular Mass: 250.37974
• Monoisotopic Mass: 250.20451346
• SMILES: [C@]12(C(=O)[C@]3(CN(C(N(C2)C3)(C)C)C1)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3(C)C)C
• InChI: InChI=1S/C15H26N2O/c1-5-6-7-15-10-16-8-14(4,12(15)18)9-17(11-15)13(16,2)3/h5-11H2,1-4H3/t14-,15+
• InChIKey: DBWGTAKGGREYFJ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255327
• PubChem CID: 1755350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3898458
• LogD (pH = 7.4): 2.6726646
• Log P: 2.7867928
• Molar Refractivity: 74.137 cm^3
• Polarizability: 29.300245 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds