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

• ChemBase ID: 227844
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: n12c([C@@H]3CN(C(=O)NC4(C(=O)OC)CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)C1(CCCCC1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H27N3O4/c1-27-18(25)20(8-3-2-4-9-20)21-19(26)22-11-14-10-15(13-22)16-6-5-7-17(24)23(16)12-14/h5-7,14-15H,2-4,8-13H2,1H3,(H,21,26)/t14-,15+/m1/s1
• InChIKey: RPSYAUPMUXVADA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283754
• PubChem CID: 71754963

CALCULATED PROPERTIES

• Acid pKa: 13.878176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8715134
• LogD (pH = 7.4): 0.8715141
• Log P: 0.87151426
• Molar Refractivity: 101.9753 cm^3
• Polarizability: 38.533665 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds