5-(2-phenylethyl)-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: 208267
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1ccccc1)C1N(c3c(C2)cccc3)CCC1
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1CCc1ccccc1)Cc1ccccc1N1C2CCC1
• InChI: InChI=1S/C23H23N3O3/c27-20-23(15-17-9-4-5-10-18(17)25-13-6-11-19(23)25)21(28)26(22(29)24-20)14-12-16-7-2-1-3-8-16/h1-5,7-10,19H,6,11-15H2,(H,24,27,29)
• InChIKey: PKDMPKKQKSVHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-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-(2-phenylethyl)-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: 164264177
• PubChem CID: 4834187

CALCULATED PROPERTIES

• Acid pKa: 8.420118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4529195
• LogD (pH = 7.4): 3.4154098
• Log P: 3.4545548
• Molar Refractivity: 109.1638 cm^3
• Polarizability: 41.62534 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