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

• ChemBase ID: 200901
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(O)cccc1)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1O)C
• InChI: InChI=1S/C19H26N2O2/c1-3-4-9-19-12-20-10-18(2,17(19)23)11-21(13-19)16(20)14-7-5-6-8-15(14)22/h5-8,16,22H,3-4,9-13H2,1-2H3/t16?,18-,19+
• InChIKey: RVSQWZBUTJPDHN-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256811
• PubChem CID: 1805903

CALCULATED PROPERTIES

• Acid pKa: 8.1062355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.702069
• LogD (pH = 7.4): 3.7588964
• Log P: 3.7104464
• Molar Refractivity: 90.7945 cm^3
• Polarizability: 35.808598 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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