(4aR,8aR)-2-methanesulfonyl-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 495502
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(S(=O)(=O)C)C3)O)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-9-6-17(23)5-8-19(11-13(17)12-20)16(22)14-10-18-21-7-3-2-4-15(14)21/h2-4,7,10,13,23H,5-6,8-9,11-12H2,1H3/t13-,17-/m1/s1
• InChIKey: AJUXBHXSDGXTIN-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(methylsulfonyl)-7-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383641
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3341683
• LogD (pH = 7.4): -1.3341578
• Log P: -1.3341577
• Molar Refractivity: 106.9433 cm^3
• Polarizability: 37.90754 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.69
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 1