(3aR,7aS)-5-methyl-2-(2-propylpyridine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 680500
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(C(=O)c2cc(ncc2)CCC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C18H24N2O/c1-3-4-17-10-14(7-8-19-17)18(21)20-11-15-6-5-13(2)9-16(15)12-20/h5,7-8,10,15-16H,3-4,6,9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: LMIWCUGOIIBCNA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-2-(2-propylpyridine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-5-methyl-2-(2-propylpyridine-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-(2-propylisonicotinoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7633061
• LogD (pH = 7.4): 2.7725158
• Log P: 2.7726347
• Molar Refractivity: 85.8749 cm^3
• Polarizability: 32.587784 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.99
• LOG S: -3.83
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3