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

• ChemBase ID: 191714
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2ccc(cc2)C(C)C)C1)C)C
• Canonical SMILES: CC(c1ccc(cc1)C1N2CC3(CN1C[C@@](C2)(C3=O)C)C)C
• InChI: InChI=1S/C19H26N2O/c1-13(2)14-5-7-15(8-6-14)16-20-9-18(3)10-21(16)12-19(4,11-20)17(18)22/h5-8,13,16H,9-12H2,1-4H3/t16?,18-,19?
• InChIKey: WIAQSTPCRRTGRU-IBSIKBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247624
• PubChem CID: 709922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.405802
• LogD (pH = 7.4): 4.1358438
• Log P: 4.160751
• Molar Refractivity: 89.2014 cm^3
• Polarizability: 35.142532 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds