(5r,7r)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decane

• ChemBase ID: 217575
• Molecular Formular: C17H30N2O
• Molecular Mass: 278.4329
• Monoisotopic Mass: 278.23581359
• SMILES: N12C(N3C[C@@](C2)(C[C@@](C1)(C3)C)C)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C
• InChI: InChI=1S/C17H30N2O/c1-15(2)7-13(5-6-20-15)14-18-9-16(3)8-17(4,11-18)12-19(14)10-16/h13-14H,5-12H2,1-4H3/t13?,14?,16-,17+
• InChIKey: GUBXAMNRVSAZNC-KZNFOHLHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273485
• PubChem CID: 16407575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.091188066
• LogD (pH = 7.4): 1.8424709
• Log P: 2.351205
• Molar Refractivity: 82.0587 cm^3
• Polarizability: 32.87777 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds