(4aS,8aR)-1-(carboxymethyl)-6-[(2,3-difluorophenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 415858
• Molecular Formular: C18H22F2N2O4
• Molecular Mass: 368.3750864
• Monoisotopic Mass: 368.15476363
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1c(c(F)ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C18H22F2N2O4/c19-13-4-1-3-12(16(13)20)9-21-8-5-14-18(11-21,17(25)26)6-2-7-22(14)10-15(23)24/h1,3-4,14H,2,5-11H2,(H,23,24)(H,25,26)/t14-,18+/m1/s1
• InChIKey: ZTJYJWRBXJVNGQ-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(carboxymethyl)-6-[(2,3-difluorophenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-(carboxymethyl)-6-[(2,3-difluorophenyl)methyl]-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(carboxymethyl)-6-(2,3-difluorobenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.181818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5516202
• LogD (pH = 7.4): -4.112684
• Log P: -3.5355508
• Molar Refractivity: 89.9151 cm^3
• Polarizability: 34.54188 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.37
• LOG S: -5.98
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5