N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanamide

• ChemBase ID: 226851
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: N1(C(=O)C(CC1=O)(c1ccccc1)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCN1C(=O)CC(C1=O)(C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3O3/c1-24(19-9-3-2-4-10-19)16-22(29)27(23(24)30)15-12-21(28)25-17-18-8-7-14-26-13-6-5-11-20(18)26/h2-4,9-10,18,20H,5-8,11-17H2,1H3,(H,25,28)/t18-,20+,24?/m0/s1
• InChIKey: WDAYFDBHKRSCJO-KMDCXYLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanamide

Database IDs

• PubChem SID: 164282761
• PubChem CID: 71753999

CALCULATED PROPERTIES

• Acid pKa: 15.806312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3393914
• LogD (pH = 7.4): -0.01980733
• Log P: 2.0338354
• Molar Refractivity: 115.834 cm^3
• Polarizability: 45.305317 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds