(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 477028
• Molecular Formular: C17H22F2N2O2
• Molecular Mass: 324.3655864
• Monoisotopic Mass: 324.16493439
• SMILES: [C@@]12([C@H](N(CCC2)C)CCN(C1)Cc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: CN1CCC[C@]2([C@H]1CCN(C2)Cc1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C17H22F2N2O2/c1-20-7-2-6-17(16(22)23)11-21(8-5-15(17)20)10-12-3-4-13(18)9-14(12)19/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: IJWIOCMZTVDQTA-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(2,4-difluorobenzyl)-1-methyloctahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.669986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4443318
• LogD (pH = 7.4): -0.4259368
• Log P: -0.38666198
• Molar Refractivity: 83.8305 cm^3
• Polarizability: 32.074127 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: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -5.93
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3