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

• ChemBase ID: 225871
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2)NCCc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-20(23-13-12-16-7-2-1-3-8-16)15-25-18-10-5-4-9-17(18)21(27)24-14-6-11-19(24)22(25)28/h1-5,7-10,19H,6,11-15H2,(H,23,26)/t19-/m0/s1
• InChIKey: FVHACOYHZKWOIM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281781
• PubChem CID: 16676411

CALCULATED PROPERTIES

• Acid pKa: 14.567798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5999484
• LogD (pH = 7.4): 1.5999485
• Log P: 1.5999485
• Molar Refractivity: 105.807 cm^3
• Polarizability: 40.280388 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds