5-methyl-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: 209895
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: C12(C(=O)N(C(=O)NC1=O)C)C1N(c3c(C2)cccc3)CCC1
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1C)Cc1ccccc1N1C2CCC1
• InChI: InChI=1S/C16H17N3O3/c1-18-14(21)16(13(20)17-15(18)22)9-10-5-2-3-6-11(10)19-8-4-7-12(16)19/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,20,22)
• InChIKey: IGLDQCXWNWDXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-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-methyl-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: 164265805
• PubChem CID: 4835981

CALCULATED PROPERTIES

• Molar Refractivity: 79.7962 cm^3
• Polarizability: 30.23042 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.427415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4397938
• LogD (pH = 7.4): 1.4028987
• Log P: 1.4414206

PROPERTIES

Product Information

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