(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 826944
• Molecular Formular: C17H19F3N2O3
• Molecular Mass: 356.3395696
• Monoisotopic Mass: 356.13477714
• SMILES: [C@]12(CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)12-4-2-11(3-5-12)14(23)22-9-6-13-16(10-22,15(24)25)7-1-8-21-13/h2-5,13,21H,1,6-10H2,(H,24,25)/t13-,16+/m1/s1
• InChIKey: VQWYCJNNOVJALI-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0779915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54557973
• LogD (pH = 7.4): -0.5447272
• Log P: -0.5444533
• Molar Refractivity: 84.4058 cm^3
• Polarizability: 31.534885 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2