N-[2-(furan-2-ylmethyl)cyclohexyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 180683
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC4C(Cc5occc5)CCCC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC1CCCCC1Cc1ccco1)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H33N3O4/c30-24(27-22-7-2-1-5-19(22)14-21-6-4-12-33-21)10-11-25(31)28-15-18-13-20(17-28)23-8-3-9-26(32)29(23)16-18/h3-4,6,8-9,12,18-20,22H,1-2,5,7,10-11,13-17H2,(H,27,30)/t18-,19?,20-,22?/m0/s1
• InChIKey: ZJICNKCZIROPSX-VKTDYJGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethyl)cyclohexyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)cyclohexyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164236593
• PubChem CID: 16395031

CALCULATED PROPERTIES

• Acid pKa: 15.396834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2186376
• LogD (pH = 7.4): 1.21864
• Log P: 1.2186401
• Molar Refractivity: 126.8331 cm^3
• Polarizability: 47.954998 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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