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

• ChemBase ID: 192542
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2ccc(cc2)C)C1)CCC)CCC
• Canonical SMILES: CCCC12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)C)CCC
• InChI: InChI=1S/C21H30N2O/c1-4-10-20-12-22-14-21(11-5-2,19(20)24)15-23(13-20)18(22)17-8-6-16(3)7-9-17/h6-9,18H,4-5,10-15H2,1-3H3/t18?,20-,21?
• InChIKey: RRQGXTVLJKQUQL-ZLYZPBNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248452
• PubChem CID: 709919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1012325
• LogD (pH = 7.4): 5.1474395
• Log P: 5.2074375
• Molar Refractivity: 98.4558 cm^3
• Polarizability: 38.83517 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds