(1S,8S)-1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ol

• ChemBase ID: 185477
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [C@]12(C([C@@H]3CN(C2)CCN(C1)C3)O)Cc1ccccc1
• Canonical SMILES: OC1[C@@H]2CN3C[C@]1(CN(C2)CC3)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O/c19-15-14-9-17-6-7-18(10-14)12-16(15,11-17)8-13-4-2-1-3-5-13/h1-5,14-15,19H,6-12H2/t14-,15?,16+
• InChIKey: CGUDJXDALLLTIR-SKBLSWPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S)-1-benzyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-ol
• IUPAC Traditional name: (1S,3S,8S)-1-benzyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-ol

Database IDs

• PubChem SID: 164241387
• PubChem CID: 2846976

CALCULATED PROPERTIES

• Molar Refractivity: 76.4232 cm^3
• Polarizability: 30.164639 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.318923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0928743
• LogD (pH = 7.4): -0.421635
• Log P: 1.1370285

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds