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

• ChemBase ID: 210241
• Molecular Formular: C29H28N4O3
• Molecular Mass: 480.55762
• Monoisotopic Mass: 480.21614078
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCc1ccccc1)C1N(c3c(C2)cccc3)CCN(C1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C2(C(=O)N1CCc1ccccc1)Cc1ccccc1N1C2CN(CC1)c1ccccc1
• InChI: InChI=1S/C29H28N4O3/c34-26-29(27(35)33(28(36)30-26)16-15-21-9-3-1-4-10-21)19-22-11-7-8-14-24(22)32-18-17-31(20-25(29)32)23-12-5-2-6-13-23/h1-14,25H,15-20H2,(H,30,34,36)
• InChIKey: XFTBJBQROXESQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-phenyl-5-(2-phenylethyl)-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-5-(2-phenylethyl)-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: 164266151
• PubChem CID: 4836416

CALCULATED PROPERTIES

• Acid pKa: 8.419624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7807765
• LogD (pH = 7.4): 4.7477527
• Log P: 4.7869973
• Molar Refractivity: 138.1714 cm^3
• Polarizability: 52.35612 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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