ethyl 2-[(11S)-2,10-dioxo-1,9-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-yl]acetate

• ChemBase ID: 217772
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCCC2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)[C@@H]2CCCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O4/c1-2-23-15(20)11-19-13-8-4-3-7-12(13)16(21)18-10-6-5-9-14(18)17(19)22/h3-4,7-8,14H,2,5-6,9-11H2,1H3/t14-/m0/s1
• InChIKey: PQGXOOYPAAFXRW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(11S)-2,10-dioxo-1,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6-trien-9-yl]acetate
• IUPAC Traditional name: ethyl 2-[(11S)-2,10-dioxo-1,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6-trien-9-yl]acetate

Database IDs

• PubChem SID: 164273682
• PubChem CID: 16407768

CALCULATED PROPERTIES

• Acid pKa: 14.719439
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1173512
• LogD (pH = 7.4): 1.1173514
• Log P: 1.1173514
• Molar Refractivity: 83.8392 cm^3
• Polarizability: 32.12723 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds