2-[(2S)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 226125
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H26N2O3/c1-14(22-12-15-6-2-3-8-17(15)19(22)24)18(23)21-11-10-20(25)9-5-4-7-16(20)13-21/h2-3,6,8,14,16,25H,4-5,7,9-13H2,1H3/t14-,16-,20-/m0/s1
• InChIKey: XUKMKTYGIHBVOP-UVFQYZLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-[(2S)-1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]-3H-isoindol-1-one

Database IDs

• PubChem SID: 164282035
• PubChem CID: 71692098

CALCULATED PROPERTIES

• Acid pKa: 14.403921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2909476
• LogD (pH = 7.4): 1.2909476
• Log P: 1.2909476
• Molar Refractivity: 95.7802 cm^3
• Polarizability: 36.746902 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds