(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 681188
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N1Cc2c(CC1)nccc2
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C21H22FN3O3/c1-24-18(21(27)28)11-15(19(24)14-6-2-3-7-16(14)22)20(26)25-10-8-17-13(12-25)5-4-9-23-17/h2-7,9,15,18-19H,8,10-12H2,1H3,(H,27,28)/t15-,18-,19-/m0/s1
• InChIKey: KVCMBWGWVZNIML-SNRMKQJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3150985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94327235
• LogD (pH = 7.4): -0.93043023
• Log P: -0.92499024
• Molar Refractivity: 100.7472 cm^3
• Polarizability: 38.916393 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -4.0
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3