(5R,7S)-5,7-dimethyl-2-(5-methylfuran-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 220512
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: [C@@]12([C@@H]([C@@]3(CN(C(N(C3)C2)c2oc(cc2)C)C1)C)O)C
• Canonical SMILES: O[C@@H]1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc(o1)C
• InChI: InChI=1S/C15H22N2O2/c1-10-4-5-11(19-10)12-16-6-14(2)7-17(12)9-15(3,8-16)13(14)18/h4-5,12-13,18H,6-9H2,1-3H3/t12?,13-,14-,15+
• InChIKey: PZLCDFIDOBKNTP-JYFWYKGASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276422
• PubChem CID: 17572313

CALCULATED PROPERTIES

• Acid pKa: 14.169673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89095974
• LogD (pH = 7.4): 1.2488501
• Log P: 1.2559948
• Molar Refractivity: 73.1677 cm^3
• Polarizability: 28.85513 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds