(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 227130
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: CC([C@H](N1Cc2c(C1=O)cccc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C23H33N3O2/c1-16(2)21(26-15-18-8-3-4-10-19(18)23(26)28)22(27)24-14-17-9-7-13-25-12-6-5-11-20(17)25/h3-4,8,10,16-17,20-21H,5-7,9,11-15H2,1-2H3,(H,24,27)/t17-,20+,21-/m0/s1
• InChIKey: MYALQMOYCATWOP-WMQCIHAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide

Database IDs

• PubChem SID: 164283040
• PubChem CID: 71754267

CALCULATED PROPERTIES

• Acid pKa: 15.061053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.560688
• LogD (pH = 7.4): 0.7588962
• Log P: 2.8125386
• Molar Refractivity: 111.7599 cm^3
• Polarizability: 43.168564 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds