(5S,7R)-2-benzyl-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 218611
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)(Cc1ccccc1)C)C2)C)O)C
• Canonical SMILES: O[C@@H]1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3(C)Cc1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-16-10-19-12-17(2,15(16)21)13-20(11-16)18(19,3)9-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3/t15-,16-,17+,18?
• InChIKey: UANFKMAMPBFDME-ADUSGHPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274521
• PubChem CID: 16408563

CALCULATED PROPERTIES

• Acid pKa: 14.169684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0199097
• LogD (pH = 7.4): 2.214584
• Log P: 2.3042092
• Molar Refractivity: 85.5143 cm^3
• Polarizability: 33.85343 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds