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

• ChemBase ID: 213951
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: C12(C(=O)N(C(=O)NC1=O)CC=C)CN(c1c(C2)cc(cc1)C)C
• Canonical SMILES: C=CCN1C(=O)NC(=O)C2(C1=O)CN(C)c1c(C2)cc(cc1)C
• InChI: InChI=1S/C17H19N3O3/c1-4-7-20-15(22)17(14(21)18-16(20)23)9-12-8-11(2)5-6-13(12)19(3)10-17/h4-6,8H,1,7,9-10H2,2-3H3,(H,18,21,23)
• InChIKey: CVWNEFQZMVTKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269861
• PubChem CID: 4869192

CALCULATED PROPERTIES

• Acid pKa: 8.715545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2145274
• LogD (pH = 7.4): 2.2001805
• Log P: 2.2205272
• Molar Refractivity: 86.7889 cm^3
• Polarizability: 32.460403 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds