(5s,7s)-2-(furan-2-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 214614
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1occc1)C2)C(C)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccco1)C(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-12(2)17-8-19-10-18(13(3)4,16(17)21)11-20(9-17)15(19)14-6-5-7-22-14/h5-7,12-13,15-16,21H,8-11H2,1-4H3/t15?,16?,17-,18+
• InChIKey: OBEPTUYWDWWWKG-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270524
• PubChem CID: 4967935

CALCULATED PROPERTIES

• Acid pKa: 14.137596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6853807
• LogD (pH = 7.4): 2.488871
• Log P: 2.519609
• Molar Refractivity: 86.3172 cm^3
• Polarizability: 34.454357 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds