methyl 3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}benzoate

• ChemBase ID: 120298
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(C(=O)OC)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21N3O4/c1-27-19(25)14-4-2-5-16(9-14)21-20(26)22-10-13-8-15(12-22)17-6-3-7-18(24)23(17)11-13/h2-7,9,13,15H,8,10-12H2,1H3,(H,21,26)
• InChIKey: UHBPGAZIRSJCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]benzoate
• Synonyms: methyl 3-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)benzoate

Database IDs

• PubChem SID: 162214651
• PubChem CID: 7097085

CALCULATED PROPERTIES

• Acid pKa: 13.0
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2412646
• LogD (pH = 7.4): 1.2412636
• Log P: 1.2412646
• Molar Refractivity: 103.6513 cm^3
• Polarizability: 37.75114 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds