(4aR,8aR)-2-methanesulfonyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 709368
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@H]2[C@](CCN(S(=O)(=O)C)C2)(CC1)O
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S2/c1-26(23,24)21-10-8-17(22)7-9-20(11-14(17)12-21)16-19-18-15(25-16)13-5-3-2-4-6-13/h2-6,14,22H,7-12H2,1H3/t14-,17-/m1/s1
• InChIKey: UPDJJPJGJVYGFN-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(methylsulfonyl)-7-(5-phenyl-1,3,4-thiadiazol-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43001798
• LogD (pH = 7.4): 0.43002278
• Log P: 0.4300229
• Molar Refractivity: 112.4863 cm^3
• Polarizability: 39.75457 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.37
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2