(4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,5-difluorophenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 670250
• Molecular Formular: C20H26F2N2O2
• Molecular Mass: 364.4294464
• Monoisotopic Mass: 364.19623452
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccc(c1)F)F)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)F
• InChI: InChI=1S/C20H26F2N2O2/c21-17-4-5-18(22)15(10-17)11-23-8-6-20(26)7-9-24(13-16(20)12-23)19(25)14-2-1-3-14/h4-5,10,14,16,26H,1-3,6-9,11-13H2/t16-,20-/m1/s1
• InChIKey: JQAPFEDHDHLWNF-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,5-difluorophenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2,5-difluorophenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(2,5-difluorobenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3885765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11187663
• LogD (pH = 7.4): 1.5894302
• Log P: 1.7940394
• Molar Refractivity: 95.5263 cm^3
• Polarizability: 36.64988 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.32
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3