3'-phenyl-1',2',3',4',4'a,6'-hexahydrospiro[1,5-diazinane-3,5'-piperazino[1,2-a]quinoline]-2,4,6-trione

• ChemBase ID: 207399
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C12(C(=O)NC(=O)NC1=O)C1N(c3c(C2)cccc3)CCN(C1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1)Cc1ccccc1N1C2CN(CC1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-18-21(19(27)23-20(28)22-18)12-14-6-4-5-9-16(14)25-11-10-24(13-17(21)25)15-7-2-1-3-8-15/h1-9,17H,10-13H2,(H2,22,23,26,27,28)
• InChIKey: OMFUBCKQGGGCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263309
• PubChem CID: 4219608

CALCULATED PROPERTIES

• Acid pKa: 8.164636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5435538
• LogD (pH = 7.4): 2.4820576
• Log P: 2.5501869
• Molar Refractivity: 103.9071 cm^3
• Polarizability: 39.098804 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds