2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 741791
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C16H24N4O2S/c1-10(2)7-20-13-5-6-19(8-11(13)3-4-14(20)21)16-18-12(9-23-16)15(17)22/h9-11,13H,3-8H2,1-2H3,(H2,17,22)/t11-,13+/m0/s1
• InChIKey: MYGPXKCNTGOPAP-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(4aS*,8aR*)-1-isobutyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4303896
• LogD (pH = 7.4): 1.4303916
• Log P: 1.4303916
• Molar Refractivity: 89.9813 cm^3
• Polarizability: 34.00035 Å^3
• Polar Surface Area: 79.53 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: 0.33
• LOG S: -3.25
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4