3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 222202
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23N3O2/c22-17-14-7-1-2-8-15(14)19-18(23)21(17)12-13-6-5-11-20-10-4-3-9-16(13)20/h1-2,7-8,13,16H,3-6,9-12H2,(H,19,23)/t13-,16+/m0/s1
• InChIKey: HBJYFZOEAWYVOX-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164278112
• PubChem CID: 39377781

CALCULATED PROPERTIES

• Acid pKa: 11.429742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17136495
• LogD (pH = 7.4): 1.3917503
• Log P: 3.0597205
• Molar Refractivity: 90.6553 cm^3
• Polarizability: 33.95541 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds