(5S,7S)-9-(3,3-dimethyl-2-oxobutyl)-5-hydroxy-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 218683
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)C[C@H](C2)O)CC(=O)C(C)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2N(C1)C(=O)c1c(N(C2=O)CC(=O)C(C)(C)C)cccc1
• InChI: InChI=1S/C18H22N2O4/c1-18(2,3)15(22)10-20-13-7-5-4-6-12(13)16(23)19-9-11(21)8-14(19)17(20)24/h4-7,11,14,21H,8-10H2,1-3H3/t11-,14-/m0/s1
• InChIKey: WOIOFUUDTUJDGP-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7S)-9-(3,3-dimethyl-2-oxobutyl)-5-hydroxy-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: (5S,7S)-9-(3,3-dimethyl-2-oxobutyl)-5-hydroxy-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164274593
• PubChem CID: 16408635

CALCULATED PROPERTIES

• Acid pKa: 13.734103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1515449
• LogD (pH = 7.4): 1.1515449
• Log P: 1.151545
• Molar Refractivity: 88.2919 cm^3
• Polarizability: 33.889854 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds