N-cyclooctyl-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase ID: 226049
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NC1CCCCCCC1
• InChI: InChI=1S/C22H29N3O3/c26-20(23-16-9-4-2-1-3-5-10-16)15-25-18-12-7-6-11-17(18)21(27)24-14-8-13-19(24)22(25)28/h6-7,11-12,16,19H,1-5,8-10,13-15H2,(H,23,26)/t19-/m0/s1
• InChIKey: GCHXEJAKRFNKTN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC Traditional name: N-cyclooctyl-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

Database IDs

• PubChem SID: 164281959
• PubChem CID: 44777453

CALCULATED PROPERTIES

• Acid pKa: 14.566132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2752218
• LogD (pH = 7.4): 2.275222
• Log P: 2.275222
• Molar Refractivity: 106.6556 cm^3
• Polarizability: 41.01495 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds