(1R,9S)-11-(2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219348
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(C(=O)CC6(O5)CCCCC6)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)OC1(CC2=O)CCCCC1
• InChI: InChI=1S/C27H30N2O5/c30-23-13-27(9-2-1-3-10-27)34-24-12-20(7-8-21(23)24)33-17-26(32)28-14-18-11-19(16-28)22-5-4-6-25(31)29(22)15-18/h4-8,12,18-19H,1-3,9-11,13-17H2
• InChIKey: MFEFIUDGZBAJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-(2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-(2-{4-oxo-3H-spiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275258
• PubChem CID: 16409256

CALCULATED PROPERTIES

• Acid pKa: 14.789415
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9083495
• LogD (pH = 7.4): 1.9083495
• Log P: 1.9083495
• Molar Refractivity: 128.3664 cm^3
• Polarizability: 48.71862 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds