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

• ChemBase ID: 586914
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: c1(nc(sc1)C(C)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H22N2OS/c1-9(2)15-17-13(8-19-15)14(18)16-12-7-6-10-4-3-5-11(10)12/h8-12H,3-7H2,1-2H3,(H,16,18)/t10-,11-,12-/m0/s1
• InChIKey: XGTAAXPHOFWOCZ-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.446327
• LogD (pH = 7.4): 3.4463286
• Log P: 3.4463286
• Molar Refractivity: 76.7438 cm^3
• Polarizability: 29.678452 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -3.88
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3