(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 739593
• Molecular Formular: C17H20F4N2O2
• Molecular Mass: 360.3465128
• Monoisotopic Mass: 360.14609077
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc(C(F)(F)F)c(cc3)F)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H20F4N2O2/c18-13-3-2-11(8-12(13)17(19,20)21)9-23-7-4-14-16(10-23,15(24)25)5-1-6-22-14/h2-3,8,14,22H,1,4-7,9-10H2,(H,24,25)/t14-,16+/m1/s1
• InChIKey: OVQGRIPZDWUINW-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[4-fluoro-3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6430438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.733288
• LogD (pH = 7.4): 0.19675149
• Log P: 0.22824265
• Molar Refractivity: 84.2931 cm^3
• Polarizability: 31.73556 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -6.3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3