1',6'-dimethyl-5-(4-methylpentyl)-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

• ChemBase ID: 204518
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C12(C(=O)N(C(=O)NC1=O)CCCC(C)C)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: CC(CCCN1C(=O)NC(=O)C2(C1=O)CN(C)c1c(C2)cc(cc1)C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)6-5-9-23-18(25)20(17(24)21-19(23)26)11-15-10-14(3)7-8-16(15)22(4)12-20/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,21,24,26)
• InChIKey: ZVAGPWZYFCPMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',6'-dimethyl-5-(4-methylpentyl)-2',4'-dihydro-1'H-spiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione
• IUPAC Traditional name: 1',6'-dimethyl-5-(4-methylpentyl)-2',4'-dihydrospiro[1,5-diazinane-3,3'-quinoline]-2,4,6-trione

Database IDs

• PubChem SID: 164260428
• PubChem CID: 3325382

CALCULATED PROPERTIES

• Acid pKa: 8.723602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.538769
• LogD (pH = 7.4): 3.5247815
• Log P: 3.544764
• Molar Refractivity: 100.6494 cm^3
• Polarizability: 38.214985 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds