(3S,4S)-4-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 730328
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H20N2O4/c1-20-16-5-3-2-4-12(16)13(8-17(20)22)18(23)21-9-14(11-6-7-11)15(10-21)19(24)25/h2-5,8,11,14-15H,6-7,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: GYTTWJDGGFSTFP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9301038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5667303
• LogD (pH = 7.4): -2.1878035
• Log P: 1.0099893
• Molar Refractivity: 91.4558 cm^3
• Polarizability: 34.857265 Å^3
• Polar Surface Area: 77.92 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: 1.11
• LOG S: -2.63
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 3