3-chloro-6-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 419257
• Molecular Formular: C15H20ClN3O3
• Molecular Mass: 325.7906
• Monoisotopic Mass: 325.1193192
• SMILES: n1c(C(=O)O)c(ccc1N1C[C@H]([C@@H](C1)CCC)NC(=O)C)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C15H20ClN3O3/c1-3-4-10-7-19(8-12(10)17-9(2)20)13-6-5-11(16)14(18-13)15(21)22/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,17,20)(H,21,22)/t10-,12-/m1/s1
• InChIKey: SAMFNYIYAAIGME-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]-3-chloro-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2077869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77972484
• LogD (pH = 7.4): -0.69674224
• Log P: 1.1933265
• Molar Refractivity: 83.9108 cm^3
• Polarizability: 31.938847 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.17
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5