(4aS,8aR)-1-[(2-fluoro-5-methylphenyl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 488352
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: [C@@]12([C@H](N(Cc3c(ccc(c3)C)F)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC[C@]2([C@H]1CCN(C2)c1cnccn1)C(=O)O)F
• InChI: InChI=1S/C21H25FN4O2/c1-15-3-4-17(22)16(11-15)13-25-9-2-6-21(20(27)28)14-26(10-5-18(21)25)19-12-23-7-8-24-19/h3-4,7-8,11-12,18H,2,5-6,9-10,13-14H2,1H3,(H,27,28)/t18-,21+/m1/s1
• InChIKey: ZBMDMJDTTIORHG-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[(2-fluoro-5-methylphenyl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-[(2-fluoro-5-methylphenyl)methyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(2-fluoro-5-methylbenzyl)-6-(2-pyrazinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2535827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.05150621
• LogD (pH = 7.4): 0.039962545
• Log P: 0.052524768
• Molar Refractivity: 105.1535 cm^3
• Polarizability: 39.71094 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -6.45
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4