(5s,7s)-2-(4-hydroxyphenyl)-5-methyl-7-(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 222361
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)O)C)C(C)C
• Canonical SMILES: Oc1ccc(cc1)C1N2C[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)13-4-6-14(21)7-5-13/h4-7,12,15,21H,8-11H2,1-3H3/t15?,17-,18+
• InChIKey: UGQQBANBXVROOF-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-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-(4-hydroxyphenyl)-5-isopropyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164278271
• PubChem CID: 39378003

CALCULATED PROPERTIES

• Acid pKa: 9.468842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5981073
• LogD (pH = 7.4): 3.3157954
• Log P: 3.3437638
• Molar Refractivity: 86.1411 cm^3
• Polarizability: 33.965096 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds