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

• ChemBase ID: 228108
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n12c([C@@H]3CN(C(=O)NC4(C(=O)O)CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c23-16-6-4-5-15-14-9-13(11-22(15)16)10-21(12-14)18(26)20-19(17(24)25)7-2-1-3-8-19/h4-6,13-14H,1-3,7-12H2,(H,20,26)(H,24,25)/t13-,14+/m1/s1
• InChIKey: CVHPBMVWVNRGJY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284018
• PubChem CID: 71755225

CALCULATED PROPERTIES

• Acid pKa: 3.9706957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8120481
• LogD (pH = 7.4): -2.4500344
• Log P: 0.7256202
• Molar Refractivity: 97.2062 cm^3
• Polarizability: 36.45659 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds