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

• ChemBase ID: 60041
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n12c([C@@H]3CN(C(=O)NCCCCCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)CCCCCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H25N3O4/c22-16-6-4-5-15-14-9-13(11-21(15)16)10-20(12-14)18(25)19-8-3-1-2-7-17(23)24/h4-6,13-14H,1-3,7-12H2,(H,19,25)(H,23,24)
• InChIKey: NARDOPZUVMARJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}hexanoic acid; 6-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]hexanoic acid; 6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonylamino]hexanoic acid
• Synonyms: 6-({[(1S,5R)-8-Oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido-[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}amino)hexanoic acid

Database IDs

• MDL Number: MFCD15730891
• PubChem SID: 162025782
• PubChem CID: 7061456

CALCULATED PROPERTIES

• Acid pKa: 4.227255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1799258
• LogD (pH = 7.4): -2.9017236
• Log P: 0.11301378
• Molar Refractivity: 94.8086 cm^3
• Polarizability: 35.34042 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds