(2R,4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase ID: 461948
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: C(=O)(NC1(c2ccc(cc2)Cl)CCC1)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN2O2/c16-11-4-2-10(3-5-11)15(6-1-7-15)18-14(20)13-8-12(19)9-17-13/h2-5,12-13,17,19H,1,6-9H2,(H,18,20)/t12-,13-/m1/s1
• InChIKey: MRWIJLZJJDDLGP-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxypyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[1-(4-chlorophenyl)cyclobutyl]-4-hydroxy-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.663364
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7543002
• LogD (pH = 7.4): -0.37594965
• Log P: 1.3343141
• Molar Refractivity: 77.2203 cm^3
• Polarizability: 30.673878 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.42
• LOG S: -2.56
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3