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

• ChemBase ID: 185359
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: [C@]12(C(=O)[C@@H]3CN(C2)CCN(C1)C3)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H]2CN3C[C@]1(CN(C2)CC3)Cc1ccccc1
• InChI: InChI=1S/C16H20N2O/c19-15-14-9-17-6-7-18(10-14)12-16(15,11-17)8-13-4-2-1-3-5-13/h1-5,14H,6-12H2/t14-,16+
• InChIKey: SYTTZHPHENTYSR-FZNQNYSPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241269
• PubChem CID: 1794937

CALCULATED PROPERTIES

• Acid pKa: 16.3081
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7917659
• LogD (pH = 7.4): 0.98435724
• Log P: 1.8877486
• Molar Refractivity: 75.8554 cm^3
• Polarizability: 29.69304 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds