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

• ChemBase ID: 195240
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N12C(N3C[C@@](C2)(C[C@](C3)(C1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: C[C@]12CN3C[C@@](C2)(CN(C1)C3c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H22N2O2/c1-16-6-17(2)9-18(7-16)15(19(8-16)10-17)12-3-4-13-14(5-12)21-11-20-13/h3-5,15H,6-11H2,1-2H3/t15?,16-,17+
• InChIKey: YESSRGNVIMVBNT-ALOPSCKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251150
• PubChem CID: 907121

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2460995
• LogD (pH = 7.4): 2.684556
• Log P: 2.694324
• Molar Refractivity: 80.0325 cm^3
• Polarizability: 32.06665 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds