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

• ChemBase ID: 600319
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C15H23N3OS/c1-18(2)8-14-16-13(9-20-14)15(19)17-12-7-6-10-4-3-5-11(10)12/h9-12H,3-8H2,1-2H3,(H,17,19)/t10-,11-,12-/m0/s1
• InChIKey: BMTNQGQZCRHROU-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3089862
• LogD (pH = 7.4): 2.0672388
• Log P: 2.094305
• Molar Refractivity: 80.9714 cm^3
• Polarizability: 31.287613 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.23
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4