[(4aS,8aR)-6-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 511747
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: [C@]12(CN(Cc3cnc(c4sccc4)nc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H24N4OS/c23-13-18-5-2-6-19-16(18)4-7-22(12-18)11-14-9-20-17(21-10-14)15-3-1-8-24-15/h1,3,8-10,16,19,23H,2,4-7,11-13H2/t16-,18-/m1/s1
• InChIKey: ATDMNSYSOJZYOT-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-{[2-(2-thienyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -1.74
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -3.1098511
• LogD (pH = 7.4): -1.2582513
• Log P: 1.3038604
• Molar Refractivity: 107.1258 cm^3
• Polarizability: 38.112793 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.023994
• H Acceptors: 5