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

• ChemBase ID: 202191
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: n12c([C@@H]3CN(C(=O)NCCCCCC(=O)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)CCCCCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H27N3O4/c1-26-18(24)8-3-2-4-9-20-19(25)21-11-14-10-15(13-21)16-6-5-7-17(23)22(16)12-14/h5-7,14-15H,2-4,8-13H2,1H3,(H,20,25)
• InChIKey: VWMBGCSZQWYTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258101
• PubChem CID: 1763451

CALCULATED PROPERTIES

• Acid pKa: 15.273757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2589069
• LogD (pH = 7.4): 0.25890782
• Log P: 0.25890782
• Molar Refractivity: 99.5777 cm^3
• Polarizability: 37.417732 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds