4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide

• ChemBase ID: 346170
• Molecular Formular: C12H14ClFN2O2
• Molecular Mass: 272.7031632
• Monoisotopic Mass: 272.0727836
• SMILES: c1(C(=O)NC[C@H]2NC[C@H](C2)F)c(cc(cc1)Cl)O
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C12H14ClFN2O2/c13-7-1-2-10(11(17)3-7)12(18)16-6-9-4-8(14)5-15-9/h1-3,8-9,15,17H,4-6H2,(H,16,18)/t8-,9-/m0/s1
• InChIKey: XNFNDNPGDTWFGO-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide
• IUPAC Traditional name: 4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide
• Synonyms: 4-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.17
• LOG S: -2.46
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 66.3802 cm^3
• Polarizability: 25.455873 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.435654
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8668524
• LogD (pH = 7.4): 0.60229236
• Log P: 0.78278166