(4aR,8aR)-2-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-7-cyclobutanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 451434
• Molecular Formular: C21H28ClFN2O2
• Molecular Mass: 394.9106232
• Monoisotopic Mass: 394.18233405
• SMILES: c1(c(c(ccc1Cl)C)F)CN1C[C@H]2[C@](CCN(C(=O)C3CCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c(Cl)ccc(c1F)C)O)C1CCC1
• InChI: InChI=1S/C21H28ClFN2O2/c1-14-5-6-18(22)17(19(14)23)13-24-9-7-21(27)8-10-25(12-16(21)11-24)20(26)15-3-2-4-15/h5-6,15-16,27H,2-4,7-13H2,1H3/t16-,21-/m1/s1
• InChIKey: AZPKKNAWCGPNBV-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-7-cyclobutanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-7-cyclobutanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(6-chloro-2-fluoro-3-methylbenzyl)-7-(cyclobutylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3885765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0577729
• LogD (pH = 7.4): 2.5527124
• Log P: 2.7688036
• Molar Refractivity: 105.1559 cm^3
• Polarizability: 40.602764 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: 2.21
• LOG S: -3.97
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3