(4aR,8aR)-2-methanesulfonyl-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 313544
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1ncccn1)C2)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)c1ncccn1
• InChI: InChI=1S/C13H20N4O3S/c1-21(19,20)17-8-4-13(18)3-7-16(9-11(13)10-17)12-14-5-2-6-15-12/h2,5-6,11,18H,3-4,7-10H2,1H3/t11-,13-/m1/s1
• InChIKey: YBFUVXQTUBADEL-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-(pyrimidin-2-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(methylsulfonyl)-7-pyrimidin-2-yloctahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3009927
• LogD (pH = 7.4): -1.2987959
• Log P: -1.2987678
• Molar Refractivity: 79.1905 cm^3
• Polarizability: 30.815447 Å^3
• Polar Surface Area: 86.63 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: 0.5
• LOG S: -1.91
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 1