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

• ChemBase ID: 542358
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C13H19N3OS/c1-7-11(18-13(14)15-7)12(17)16-10-6-5-8-3-2-4-9(8)10/h8-10H,2-6H2,1H3,(H2,14,15)(H,16,17)/t8-,9-,10-/m0/s1
• InChIKey: LMQZOCPIEMEJRG-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8105747
• LogD (pH = 7.4): 1.8129941
• Log P: 1.8130251
• Molar Refractivity: 72.023 cm^3
• Polarizability: 27.157179 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.96
• LOG S: -2.81
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2