(5s,7s)-2-(2-hydroxynaphthalen-1-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 193920
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(c4c5c(ccc4O)cccc5)N(C1)C3)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C22H26N2O2/c1-3-10-22-13-23-11-21(2,20(22)26)12-24(14-22)19(23)18-16-7-5-4-6-15(16)8-9-17(18)25/h4-9,19,25H,3,10-14H2,1-2H3/t19?,21-,22+
• InChIKey: DXFPXUXHOZUYRX-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249830
• PubChem CID: 1502315

CALCULATED PROPERTIES

• Acid pKa: 8.078213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6840665
• LogD (pH = 7.4): 4.032132
• Log P: 3.9655392
• Molar Refractivity: 102.6437 cm^3
• Polarizability: 41.507126 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds