(4aR,8aR)-2-methanesulfonyl-7-[(3-methylquinoxalin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 597073
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc2c(nc1C)cccc2)O)C
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H26N4O3S/c1-14-18(21-17-6-4-3-5-16(17)20-14)13-22-9-7-19(24)8-10-23(27(2,25)26)12-15(19)11-22/h3-6,15,24H,7-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: MSTHOPMOBIFYTP-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1519766
• LogD (pH = 7.4): -0.8162327
• Log P: -0.6820159
• Molar Refractivity: 102.156 cm^3
• Polarizability: 42.230045 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: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -2.62
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2