1-[(4aS,8aS)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 476986
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(s1)C(=O)C)O
• InChI: InChI=1S/C18H24N2O5S/c1-12(21)14-3-4-15(26-14)17(23)20-8-6-18(24)5-7-19(9-13(18)10-20)16(22)11-25-2/h3-4,13,24H,5-11H2,1-2H3/t13-,18-/m0/s1
• InChIKey: YGTZTKYZIJOIKL-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: 1-(5-{[(4aS*,8aS*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93028694
• LogD (pH = 7.4): -0.930287
• Log P: -0.93028694
• Molar Refractivity: 96.9526 cm^3
• Polarizability: 37.039646 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.52
• LOG S: -2.84
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4