N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 727875
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H22N2OS/c1-2-4-14-16-13(9-19-14)15(18)17-12-8-7-10-5-3-6-11(10)12/h9-12H,2-8H2,1H3,(H,17,18)/t10-,11-,12-/m0/s1
• InChIKey: FNENXGBYZLBWOO-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3479087
• LogD (pH = 7.4): 3.3479111
• Log P: 3.3479111
• Molar Refractivity: 76.7703 cm^3
• Polarizability: 29.678364 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.03
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4