(4aS,8aR)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 473710
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(C(=O)N2C[C@]3(C(=O)O)[C@@H](CC2)NCCC3)c(noc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C19H21N3O4/c23-17(14-11-26-21-16(14)13-5-2-1-3-6-13)22-10-7-15-19(12-22,18(24)25)8-4-9-20-15/h1-3,5-6,11,15,20H,4,7-10,12H2,(H,24,25)/t15-,19+/m1/s1
• InChIKey: GBGCBFYQFQEFAA-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5676515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0285705
• LogD (pH = 7.4): -1.0249299
• Log P: -1.0247102
• Molar Refractivity: 94.6383 cm^3
• Polarizability: 37.271324 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.05
• LOG S: -3.06
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 3