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

• ChemBase ID: 207563
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: C12(C(=O)N(C(=O)NC1=O)Cc1ccc(cc1)OC)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)NC(=O)C2(C1=O)CN(C)c1c(C2)cc(cc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-4-9-18-16(10-14)11-22(13-24(18)2)19(26)23-21(28)25(20(22)27)12-15-5-7-17(29-3)8-6-15/h4-10H,11-13H2,1-3H3,(H,23,26,28)
• InChIKey: AODXCMQPVAZALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263473
• PubChem CID: 4979075

CALCULATED PROPERTIES

• Acid pKa: 8.714491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0500789
• LogD (pH = 7.4): 3.0356843
• Log P: 3.0560791
• Molar Refractivity: 108.702 cm^3
• Polarizability: 41.122997 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds