(5s,7s)-2-(furan-2-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 185568
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1occc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccco1
• InChI: InChI=1S/C14H18N2O2/c1-13-6-15-8-14(2,12(13)17)9-16(7-13)11(15)10-4-3-5-18-10/h3-5,11H,6-9H2,1-2H3/t11?,13-,14+
• InChIKey: PXAPWOCUPRXKAB-QXMXGUDHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241478
• PubChem CID: 762633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6303874
• LogD (pH = 7.4): 1.9693891
• Log P: 1.9759881
• Molar Refractivity: 67.4015 cm^3
• Polarizability: 26.5457 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds