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

• ChemBase ID: 196335
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H21N3O4/c1-23-15(21)5-6-17-16(22)18-8-11-7-12(10-18)13-3-2-4-14(20)19(13)9-11/h2-4,11-12H,5-10H2,1H3,(H,17,22)
• InChIKey: POUHBDQHVOKRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanoate
• IUPAC Traditional name: methyl 3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanoate

Database IDs

• PubChem SID: 164252245
• PubChem CID: 1800633

CALCULATED PROPERTIES

• Acid pKa: 15.1112385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9188912
• LogD (pH = 7.4): -0.9188907
• Log P: -0.9188907
• Molar Refractivity: 85.6207 cm^3
• Polarizability: 31.923378 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds