(3aR,7aS)-2-(2-propyl-1,3-thiazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 516268
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H20N2OS/c1-2-5-14-16-13(10-19-14)15(18)17-8-11-6-3-4-7-12(11)9-17/h3-4,10-12H,2,5-9H2,1H3/t11-,12+
• InChIKey: JLNFBLPZQZXPSZ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(2-propyl-1,3-thiazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(2-propyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7832813
• LogD (pH = 7.4): 2.7832835
• Log P: 2.7832835
• Molar Refractivity: 78.4354 cm^3
• Polarizability: 29.433792 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: 2.09
• LOG S: -3.0
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3