(4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 589673
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C18H21FN4O3/c1-11-4-2-5-13-21-14(15(19)23(11)13)16(24)22-9-6-12-18(10-22,17(25)26)7-3-8-20-12/h2,4-5,12,20H,3,6-10H2,1H3,(H,25,26)/t12-,18+/m1/s1
• InChIKey: QWCGKFQRYLWSAF-XIKOKIGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.050046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0201886
• LogD (pH = 7.4): -2.019398
• Log P: -2.0191228
• Molar Refractivity: 93.2591 cm^3
• Polarizability: 34.827248 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.4
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 2