(4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-(propane-1-sulfonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 439563
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(N1C[C@H]2[C@](CCN(c3cc(ncn3)N)C2)(CC1)O)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CC[C@@]2([C@H](C1)CN(CC2)c1ncnc(c1)N)O
• InChI: InChI=1S/C15H25N5O3S/c1-2-7-24(22,23)20-6-4-15(21)3-5-19(9-12(15)10-20)14-8-13(16)17-11-18-14/h8,11-12,21H,2-7,9-10H2,1H3,(H2,16,17,18)/t12-,15-/m0/s1
• InChIKey: MNEGAFKTRUAIPT-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-(propane-1-sulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-(propane-1-sulfonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(6-aminopyrimidin-4-yl)-7-(propylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3838
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1227624
• LogD (pH = 7.4): -0.8019105
• Log P: -0.58604515
• Molar Refractivity: 93.9683 cm^3
• Polarizability: 35.62527 Å^3
• Polar Surface Area: 112.65 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: 0.61
• LOG S: -2.31
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3