1,9-bis[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]nonane-3,7-dione

• ChemBase ID: 186902
• Molecular Formular: C31H40N4O4
• Molecular Mass: 532.6737
• Monoisotopic Mass: 532.30495578
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCC(=O)CCCC(=O)CCN2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)cccc1=O
• Canonical SMILES: O=C(CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCCC(=O)CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C31H40N4O4/c36-26(10-12-32-16-22-14-24(20-32)28-6-2-8-30(38)34(28)18-22)4-1-5-27(37)11-13-33-17-23-15-25(21-33)29-7-3-9-31(39)35(29)19-23/h2-3,6-9,22-25H,1,4-5,10-21H2
• InChIKey: CHIXQIPUSKSEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-bis[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]nonane-3,7-dione
• IUPAC Traditional name: 1,9-bis[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]nonane-3,7-dione

Database IDs

• PubChem SID: 164242812
• PubChem CID: 1756950

CALCULATED PROPERTIES

• Acid pKa: 18.01435
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.4239812
• LogD (pH = 7.4): -0.061543692
• Log P: 0.78840894
• Molar Refractivity: 155.9668 cm^3
• Polarizability: 58.105957 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds