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

• ChemBase ID: 221999
• 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)C)C(C)C
• Canonical SMILES: Oc1ccccc1C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C
• InChI: InChI=1S/C18H24N2O2/c1-12(2)18-10-19-8-17(3,16(18)22)9-20(11-18)15(19)13-6-4-5-7-14(13)21/h4-7,12,15,21H,8-11H2,1-3H3/t15?,17-,18+
• InChIKey: YBKPGSQISZHPRL-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277909
• PubChem CID: 39377523

CALCULATED PROPERTIES

• Acid pKa: 8.140268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8662633
• LogD (pH = 7.4): 3.0933914
• Log P: 3.0113184
• Molar Refractivity: 86.1411 cm^3
• Polarizability: 33.965454 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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