(5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 187561
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)C1CC(OCC1)(C)C)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3/t12?,13?,16-,17+
• InChIKey: FBXNQYLSNIRUQD-QDIASNEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5S,7R)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164243471
• PubChem CID: 651905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.408776
• LogD (pH = 7.4): 1.9523901
• Log P: 2.195856
• Molar Refractivity: 82.8037 cm^3
• Polarizability: 32.94225 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds