(5r,7r)-5,7-dimethyl-2-[4-(propan-2-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decane

• ChemBase ID: 197989
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N12C(N3C[C@@](C2)(C[C@@](C1)(C3)C)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C)C
• InChI: InChI=1S/C19H28N2O/c1-14(2)22-16-7-5-15(6-8-16)17-20-10-18(3)9-19(4,12-20)13-21(17)11-18/h5-8,14,17H,9-13H2,1-4H3/t17?,18-,19+
• InChIKey: UKMSPUNRBGVRKA-YQQQUEKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253899
• PubChem CID: 907641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8464792
• LogD (pH = 7.4): 3.6555612
• Log P: 3.6868021
• Molar Refractivity: 89.8962 cm^3
• Polarizability: 35.830585 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds