[(2S)-1-{2-[(4-chlorophenyl)methyl]benzoyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 643510
• Molecular Formular: C19H20ClNO2
• Molecular Mass: 329.8206
• Monoisotopic Mass: 329.11825657
• SMILES: C(=O)(N1[C@H](CO)CCC1)c1c(Cc2ccc(Cl)cc2)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1ccccc1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO2/c20-16-9-7-14(8-10-16)12-15-4-1-2-6-18(15)19(23)21-11-3-5-17(21)13-22/h1-2,4,6-10,17,22H,3,5,11-13H2/t17-/m0/s1
• InChIKey: FYNNWAPUFDENAK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{2-[(4-chlorophenyl)methyl]benzoyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{2-[(4-chlorophenyl)methyl]benzoyl}pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[2-(4-chlorobenzyl)benzoyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7425394
• LogD (pH = 7.4): 3.7425394
• Log P: 3.7425394
• Molar Refractivity: 92.9753 cm^3
• Polarizability: 35.474323 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.66
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4