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

• ChemBase ID: 310796
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: C12(C(=O)C3CN(C1)CCN(C2)C3)Cc1ccccc1
• Canonical SMILES: O=C1C2CN3CC1(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
• InChIKey: SYTTZHPHENTYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351332-35-9
• MDL Number: MFCD00718010

CALCULATED PROPERTIES

• 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