2-(4-methylphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 192486
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: [C@]12(C(=O)C3(CN(C1)C(N(C3)C2)c1ccc(cc1)C)C(C)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)C1N2C[C@@]3(CN1CC(C2)(C3=O)C(C)C)C(C)C
• InChI: InChI=1S/C21H30N2O/c1-14(2)20-10-22-12-21(15(3)4,19(20)24)13-23(11-20)18(22)17-8-6-16(5)7-9-17/h6-9,14-15,18H,10-13H2,1-5H3/t18?,20-,21?
• InChIKey: UFMVBIKDVZHNIU-ZLYZPBNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5r)-5,7-diisopropyl-2-(4-methylphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164248396
• PubChem CID: 709917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4792588
• LogD (pH = 7.4): 4.773988
• Log P: 4.8923383
• Molar Refractivity: 98.351 cm^3
• Polarizability: 38.83517 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds