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

• ChemBase ID: 214434
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)CN(C1)C3)CC)C
• Canonical SMILES: CC[C@]12CN3CN(C1)C[C@](C2=O)(C3)C
• InChI: InChI=1S/C11H18N2O/c1-3-11-6-12-4-10(2,9(11)14)5-13(7-11)8-12/h3-8H2,1-2H3/t10-,11+
• InChIKey: RQLFEUYSKUTDJS-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270344
• PubChem CID: 4967572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4004607
• LogD (pH = 7.4): 1.3711946
• Log P: 1.4200599
• Molar Refractivity: 55.0709 cm^3
• Polarizability: 21.928272 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds