(4aS,8aR)-6-[2-(3-fluorophenoxy)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 628957
• Molecular Formular: C17H21FN2O4
• Molecular Mass: 336.3580432
• Monoisotopic Mass: 336.14853538
• SMILES: [C@]12(CN(C(=O)COc3cc(F)ccc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C17H21FN2O4/c18-12-3-1-4-13(9-12)24-10-15(21)20-8-5-14-17(11-20,16(22)23)6-2-7-19-14/h1,3-4,9,14,19H,2,5-8,10-11H2,(H,22,23)/t14-,17+/m1/s1
• InChIKey: BTQOUDCRLTXKFG-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0098412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6178039
• LogD (pH = 7.4): -1.6171464
• Log P: -1.6168686
• Molar Refractivity: 83.9401 cm^3
• Polarizability: 32.81177 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.96
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4