N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 751056
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N1(CC(=O)NCCc2cc(Cl)ccc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1CC(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-21-12-15-6-3-9-19(15)11-16(20)18-8-7-13-4-2-5-14(17)10-13/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,18,20)/t15-/m0/s1
• InChIKey: IXRQYJDEMXOLRR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1994597
• LogD (pH = 7.4): 1.5409093
• Log P: 2.1206543
• Molar Refractivity: 85.2187 cm^3
• Polarizability: 33.308163 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -3.91
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7