5-butyl-2',3',3'a,5'-tetrahydro-1'H-spiro[1,5-diazinane-3,4'-pyrrolo[1,2-a]quinoline]-2,4,6-trione

• ChemBase ID: 209891
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCCC)C1N(c3c(C2)cccc3)CCC1
• Canonical SMILES: CCCCN1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2CCC1
• InChI: InChI=1S/C19H23N3O3/c1-2-3-10-22-17(24)19(16(23)20-18(22)25)12-13-7-4-5-8-14(13)21-11-6-9-15(19)21/h4-5,7-8,15H,2-3,6,9-12H2,1H3,(H,20,23,25)
• InChIKey: BBOXZIRYWIRVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-2',3',3'a,5'-tetrahydro-1'H-spiro[1,5-diazinane-3,4'-pyrrolo[1,2-a]quinoline]-2,4,6-trione
• IUPAC Traditional name: 5-butyl-2',3',3'a,5'-tetrahydro-1'H-spiro[1,5-diazinane-3,4'-pyrrolo[1,2-a]quinoline]-2,4,6-trione

Database IDs

• PubChem SID: 164265801
• PubChem CID: 4835978

CALCULATED PROPERTIES

• Acid pKa: 8.720683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7639427
• LogD (pH = 7.4): 2.7452679
• Log P: 2.7653196
• Molar Refractivity: 93.6698 cm^3
• Polarizability: 35.73287 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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