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

• ChemBase ID: 220223
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)C
• Canonical SMILES: CC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N2O3/c1-10(18)9-17-12-6-3-2-5-11(12)14(19)16-8-4-7-13(16)15(17)20/h2-3,5-6,13H,4,7-9H2,1H3/t13-/m0/s1
• InChIKey: CHWZRYQFSNZIJQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276133
• PubChem CID: 17572050

CALCULATED PROPERTIES

• Acid pKa: 14.697588
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49970612
• LogD (pH = 7.4): 0.49970627
• Log P: 0.4997063
• Molar Refractivity: 73.2716 cm^3
• Polarizability: 27.736847 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds