(4aR,8aR)-2-methanesulfonyl-7-[(1-phenyl-1H-pyrazol-4-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 577953
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cn(nc1)c1ccccc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H26N4O3S/c1-27(25,26)22-10-8-19(24)7-9-21(14-17(19)15-22)12-16-11-20-23(13-16)18-5-3-2-4-6-18/h2-6,11,13,17,24H,7-10,12,14-15H2,1H3/t17-,19-/m1/s1
• InChIKey: GMAFCZHPCQEEMQ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0036988
• LogD (pH = 7.4): -0.42255428
• Log P: -0.13487203
• Molar Refractivity: 105.056 cm^3
• Polarizability: 41.821503 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -1.62
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3