2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]quinoline-4-carboxylic acid

• ChemBase ID: 702607
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(c2nc3c(c(c2)C(=O)O)cccc3)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-11(2)15-9-22(10-17(15)20-12(3)23)18-8-14(19(24)25)13-6-4-5-7-16(13)21-18/h4-8,11,15,17H,9-10H2,1-3H3,(H,20,23)(H,24,25)/t15-,17+/m0/s1
• InChIKey: LTODDCLYHXNANW-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]quinoline-4-carboxylic acid
• Synonyms: 2-[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]-4-quinolinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4315248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4488119
• LogD (pH = 7.4): -0.28343874
• Log P: 2.3833373
• Molar Refractivity: 95.5038 cm^3
• Polarizability: 37.459026 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.47
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4