(4aS,8aR)-6-{[2-(trifluoromethoxy)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 537965
• Molecular Formular: C17H21F3N2O3
• Molecular Mass: 358.3554496
• Monoisotopic Mass: 358.1504272
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(OC(F)(F)F)cccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c18-17(19,20)25-13-5-2-1-4-12(13)10-22-9-6-14-16(11-22,15(23)24)7-3-8-21-14/h1-2,4-5,14,21H,3,6-11H2,(H,23,24)/t14-,16+/m1/s1
• InChIKey: UXPFNVANIYQCFA-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.688854 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.829567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48153234
• LogD (pH = 7.4): 0.58672607
• Log P: 0.63710755
• Molar Refractivity: 81.1733 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -6.54