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

• ChemBase ID: 575671
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c19-14-4-1-3-13(9-14)10-20-8-5-15-18(12-20,17(24)25)6-2-7-21(15)11-16(22)23/h1,3-4,9,15H,2,5-8,10-12H2,(H,22,23)(H,24,25)/t15-,18+/m1/s1
• InChIKey: OCFPEFSVNFPTIH-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3406862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7424123
• LogD (pH = 7.4): -3.9775453
• Log P: -3.7410724
• Molar Refractivity: 89.6987 cm^3
• Polarizability: 34.780293 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: 2.41
• LOG S: -5.88
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5