(1S,5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 225133
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: [C@]12([C@H]([C@](CN(C1)Cc1ccccc1)(CNC2)C)O)c1ccccc1
• Canonical SMILES: O[C@H]1[C@@]2(C)CNC[C@]1(CN(C2)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-20-13-22-14-21(19(20)24,18-10-6-3-7-11-18)16-23(15-20)12-17-8-4-2-5-9-17/h2-11,19,22,24H,12-16H2,1H3/t19-,20-,21-/m0/s1
• InChIKey: JWSPFVDKCPXUQZ-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: (1S,5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

Database IDs

• PubChem SID: 164281043
• PubChem CID: 56723701

CALCULATED PROPERTIES

• Acid pKa: 14.066029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3542032
• LogD (pH = 7.4): 0.24538967
• Log P: 2.5925899
• Molar Refractivity: 97.6588 cm^3
• Polarizability: 38.67596 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds