2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 589318
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)ccc1C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)10-22-16-8-9-21(11-14(16)5-7-17(22)23)18-15(19(24)25)6-4-13(3)20-18/h4,6,12,14,16H,5,7-11H2,1-3H3,(H,24,25)/t14-,16+/m0/s1
• InChIKey: YNKSGEAFAUEKLI-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[(4aS*,8aR*)-1-isobutyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-6-methylnicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.41
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.98

JChem

• Molar Refractivity: 96.5975 cm^3
• Polarizability: 36.533752 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.6574385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11004897
• LogD (pH = 7.4): -0.494092
• Log P: -0.10369454