(4aR,8aR)-2-methanesulfonyl-7-[(3-phenyl-1H-pyrazol-4-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 350264
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(n[nH]c1)c1ccccc1)C2)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H26N4O3S/c1-27(25,26)23-10-8-19(24)7-9-22(13-17(19)14-23)12-16-11-20-21-18(16)15-5-3-2-4-6-15/h2-6,11,17,24H,7-10,12-14H2,1H3,(H,20,21)/t17-,19-/m1/s1
• InChIKey: LBLGOWXVLHSQTL-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1270275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3507938
• LogD (pH = 7.4): -0.58658177
• Log P: 0.11656914
• Molar Refractivity: 105.1459 cm^3
• Polarizability: 42.49266 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -1.71
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3