(1R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one

• ChemBase ID: 188046
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: [C@@]12(C(=O)C3CN(C1)CCN(C2)C3)c1ccccc1
• Canonical SMILES: O=C1C2CN3C[C@]1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C15H18N2O/c18-14-12-8-16-6-7-17(9-12)11-15(14,10-16)13-4-2-1-3-5-13/h1-5,12H,6-11H2/t12?,15-
• InChIKey: VIFRQWMULUPNKG-BXLZQBSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243956
• PubChem CID: 547581

CALCULATED PROPERTIES

• Acid pKa: 16.02944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0275992
• LogD (pH = 7.4): 0.7382123
• Log P: 1.44318
• Molar Refractivity: 71.2544 cm^3
• Polarizability: 27.84607 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds