1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-pentylhexane-1,5-dione

• ChemBase ID: 181192
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: n12c([C@@H]3CN(C(=O)C(CCC(=O)C)CCCCC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCCC(C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCC(=O)C
• InChI: InChI=1S/C22H32N2O3/c1-3-4-5-7-18(11-10-16(2)25)22(27)23-13-17-12-19(15-23)20-8-6-9-21(26)24(20)14-17/h6,8-9,17-19H,3-5,7,10-15H2,1-2H3/t17-,18?,19-/m0/s1
• InChIKey: RKJOSJUBKIBQLT-JVUMBYKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-2-pentylhexane-1,5-dione
• IUPAC Traditional name: 1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-2-pentylhexane-1,5-dione

Database IDs

• PubChem SID: 164237102
• PubChem CID: 16395146

CALCULATED PROPERTIES

• Acid pKa: 19.310225
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2503743
• LogD (pH = 7.4): 2.250406
• Log P: 2.2504065
• Molar Refractivity: 108.5181 cm^3
• Polarizability: 41.070766 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds