(1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 119096
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccccc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccccc1
• InChI: InChI=1S/C16H20N2O/c1-15-8-17-10-16(2,14(15)19)11-18(9-15)13(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13?,15-,16+
• InChIKey: XVQQUKWZXGSIDI-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one; (5s,7s)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• Synonyms: (1r,5R,7S)-5,7-dimethyl-2-phenyl-1,3-diazaadamantan-6-one

Database IDs

• PubChem SID: 162107388
• PubChem CID: 586553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0832071
• LogD (pH = 7.4): 2.8851237
• Log P: 2.9157414
• Molar Refractivity: 75.0106 cm^3
• Polarizability: 29.688183 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds