(5s,7s)-2-(2,4-dihydroxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 188649
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)c2c(cc(cc2)O)O)C1)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1O)O)CC
• InChI: InChI=1S/C18H24N2O3/c1-3-17-8-19-10-18(4-2,16(17)23)11-20(9-17)15(19)13-6-5-12(21)7-14(13)22/h5-7,15,21-22H,3-4,8-11H2,1-2H3/t15?,17-,18+
• InChIKey: RTMVIRVYQKFXPB-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2,4-dihydroxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-2-(2,4-dihydroxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164244559
• PubChem CID: 3147837

CALCULATED PROPERTIES

• Acid pKa: 8.110493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0821848
• LogD (pH = 7.4): 3.0408397
• Log P: 3.0108917
• Molar Refractivity: 88.1744 cm^3
• Polarizability: 34.569935 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds