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

• ChemBase ID: 187248
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@]12(C(=O)[C@]3(CN(C(N(C2)C3)c2c(O)cccc2)C1)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1O)CC
• InChI: InChI=1S/C18H24N2O2/c1-3-17-9-19-11-18(4-2,16(17)22)12-20(10-17)15(19)13-7-5-6-8-14(13)21/h5-8,15,21H,3-4,9-12H2,1-2H3/t15?,17-,18+
• InChIKey: DFYNGHVHFGIPBD-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243158
• PubChem CID: 847289

CALCULATED PROPERTIES

• Acid pKa: 8.140276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0237691
• LogD (pH = 7.4): 3.2509267
• Log P: 3.168862
• Molar Refractivity: 86.1935 cm^3
• Polarizability: 33.965454 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds