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

• ChemBase ID: 484588
• Molecular Formular: C13H21N5O3S
• Molecular Mass: 327.40254
• Monoisotopic Mass: 327.13651056
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nc(ncc1)N)C2)O)C
• Canonical SMILES: Nc1nccc(n1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C13H21N5O3S/c1-22(20,21)18-7-4-13(19)3-6-17(8-10(13)9-18)11-2-5-15-12(14)16-11/h2,5,10,19H,3-4,6-9H2,1H3,(H2,14,15,16)/t10-,13-/m1/s1
• InChIKey: GFWWNEZIVBRGFN-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.54
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 1
• H Acceptors: 5
• H Donor: 2
• Log P: -0.42

JChem

• Molar Refractivity: 84.2044 cm^3
• Polarizability: 31.974436 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.382251
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8488302
• LogD (pH = 7.4): -1.7802093
• Log P: -1.5332363