N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-amino-4-ethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 402271
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)N
• InChI: InChI=1S/C14H21N3OS/c1-2-10-12(19-14(15)17-10)13(18)16-11-7-6-8-4-3-5-9(8)11/h8-9,11H,2-7H2,1H3,(H2,15,17)(H,16,18)/t8-,9-,11-/m0/s1
• InChIKey: CHEAHQRYVHBSHW-QXEWZRGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-amino-4-ethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-amino-4-ethyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5114577
• LogD (pH = 7.4): 2.5135343
• Log P: 2.513561
• Molar Refractivity: 76.6499 cm^3
• Polarizability: 28.990063 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.49
• LOG S: -3.37
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3