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

• ChemBase ID: 226549
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O2/c1-15(24-14-17-7-2-3-9-18(17)21(24)26)20(25)22-13-16-8-6-12-23-11-5-4-10-19(16)23/h2-3,7,9,15-16,19H,4-6,8,10-14H2,1H3,(H,22,25)/t15-,16-,19+/m0/s1
• InChIKey: IYBJACMENGZDPN-TXPKVOOTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282459
• PubChem CID: 71753712

CALCULATED PROPERTIES

• Acid pKa: 15.037136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4481831
• LogD (pH = 7.4): -0.12859903
• Log P: 1.9250433
• Molar Refractivity: 102.7643 cm^3
• Polarizability: 39.48526 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds