(5s,7s)-5,7-diethyl-2-(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 213215
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1ccc(cc1)O)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1)O)CC
• InChI: InChI=1S/C18H26N2O2/c1-3-17-9-19-11-18(4-2,16(17)22)12-20(10-17)15(19)13-5-7-14(21)8-6-13/h5-8,15-16,21-22H,3-4,9-12H2,1-2H3/t15?,16?,17-,18+
• InChIKey: KBNGZCIUHXMRFL-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5,7-diethyl-2-(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,7S)-5,7-diethyl-2-(4-hydroxyphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164269125
• PubChem CID: 4966824

CALCULATED PROPERTIES

• Acid pKa: 9.468808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8744631
• LogD (pH = 7.4): 2.5562327
• Log P: 2.581759
• Molar Refractivity: 86.81 cm^3
• Polarizability: 34.51295 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds