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

• ChemBase ID: 194470
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(O)cccc1)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccc1O)C
• InChI: InChI=1S/C18H24N2O2/c1-3-8-18-11-19-9-17(2,16(18)22)10-20(12-18)15(19)13-6-4-5-7-14(13)21/h4-7,15,21H,3,8-12H2,1-2H3/t15?,17-,18+
• InChIKey: CLFWXCTZHKCXSI-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250380
• PubChem CID: 752745

CALCULATED PROPERTIES

• Acid pKa: 8.115699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.180858
• LogD (pH = 7.4): 3.2962196
• Log P: 3.2343144
• 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

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds