5-(4-methylpentyl)-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: 209644
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCCC(C)C)C1N(c3c(C2)cccc3)CCN(C1)c1ccccc1
• Canonical SMILES: CC(CCCN1C(=O)NC(=O)C2(C1=O)Cc1ccccc1N1C2CN(CC1)c1ccccc1)C
• InChI: InChI=1S/C27H32N4O3/c1-19(2)9-8-14-31-25(33)27(24(32)28-26(31)34)17-20-10-6-7-13-22(20)30-16-15-29(18-23(27)30)21-11-4-3-5-12-21/h3-7,10-13,19,23H,8-9,14-18H2,1-2H3,(H,28,32,34)
• InChIKey: PMVUZFUMRLDTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpentyl)-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: 5-(4-methylpentyl)-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: 164265554
• PubChem CID: 4835721

CALCULATED PROPERTIES

• Acid pKa: 8.720186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8233867
• LogD (pH = 7.4): 4.809218
• Log P: 4.8293495
• Molar Refractivity: 131.827 cm^3
• Polarizability: 50.13064 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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