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

• ChemBase ID: 556295
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H24N4O3S/c1-23-8-2-6-20-13-5-7-19(9-11(13)3-4-14(20)21)16-18-12(10-24-16)15(17)22/h10-11,13H,2-9H2,1H3,(H2,17,22)/t11-,13+/m0/s1
• InChIKey: NCTVGOWPDKQDCW-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19907099
• LogD (pH = 7.4): 0.19907266
• Log P: 0.19907261
• Molar Refractivity: 92.146 cm^3
• Polarizability: 34.736122 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -2.35
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6