N-{4-chloro-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl}acetamide

• ChemBase ID: 457673
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C13H15ClN2O3/c1-8(17)15-9-2-3-12(14)11(6-9)13(19)16-5-4-10(18)7-16/h2-3,6,10,18H,4-5,7H2,1H3,(H,15,17)/t10-/m1/s1
• InChIKey: AMUGGWYVFMBIMV-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-chloro-3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl}acetamide
• Synonyms: N-(4-chloro-3-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3710931
• LogD (pH = 7.4): 0.37109303
• Log P: 0.37109312
• Molar Refractivity: 73.4565 cm^3
• Polarizability: 27.267475 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.49
• LOG S: -1.68
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2