(3aS,7aR)-2-amino-5-(4-methylpent-3-en-1-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 188731
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CC=C(C2)CCC=C(C)C)N
• Canonical SMILES: NN1C(=O)[C@@H]2[C@H](C1=O)CC=C(C2)CCC=C(C)C
• InChI: InChI=1S/C14H20N2O2/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(18)16(15)13(11)17/h4,6,11-12H,3,5,7-8,15H2,1-2H3/t11-,12+/m1/s1
• InChIKey: LFPHXTMMFVROII-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-amino-5-(4-methylpent-3-en-1-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (3aS,7aR)-2-amino-5-(4-methylpent-3-en-1-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Database IDs

• PubChem SID: 164244641
• PubChem CID: 904632

CALCULATED PROPERTIES

• Acid pKa: 18.445673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7622215
• LogD (pH = 7.4): 1.762586
• Log P: 1.7625906
• Molar Refractivity: 72.5155 cm^3
• Polarizability: 27.2828 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds