(3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide

• ChemBase ID: 694346
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C13H17ClN2O2/c1-2-9-7-10(14)3-4-12(9)15-13(18)16-6-5-11(17)8-16/h3-4,7,11,17H,2,5-6,8H2,1H3,(H,15,18)/t11-/m1/s1
• InChIKey: DLYIJZPCWQVYCL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
• Synonyms: (3R)-N-(4-chloro-2-ethylphenyl)-3-hydroxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1448975
• LogD (pH = 7.4): 2.144897
• Log P: 2.1448975
• Molar Refractivity: 72.697 cm^3
• Polarizability: 27.259989 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.67
• LOG S: -2.59
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2