(5s,7s)-2,2,5-trimethyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 211674
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)(C)C)C2)C)c1ccccc1
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@]1(CN(C2)C3(C)C)c1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-15(2)18-9-16(3)10-19(15)12-17(11-18,14(16)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3/t16-,17+
• InChIKey: CDXQXBMWJSZAIW-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267584
• PubChem CID: 4838860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6016884
• LogD (pH = 7.4): 2.5419738
• Log P: 2.586891
• Molar Refractivity: 80.429 cm^3
• Polarizability: 31.535698 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