(3S,4R)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 351195
• Molecular Formular: C21H21FN2O3
• Molecular Mass: 368.4014432
• Monoisotopic Mass: 368.15362076
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H21FN2O3/c22-16-6-3-5-13(9-16)17-11-24(12-18(17)21(26)27)20(25)15-8-14-4-1-2-7-19(14)23-10-15/h3,5-6,8-10,17-18H,1-2,4,7,11-12H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: CQPUORUWLSZJFB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7484078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1295005
• LogD (pH = 7.4): -0.42349476
• Log P: 1.8541852
• Molar Refractivity: 98.2412 cm^3
• Polarizability: 37.036625 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.02
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3