2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 546416
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C15H22N2O3/c1-19-10-13-5-3-7-17(13)9-12-4-2-6-14(8-12)20-11-15(16)18/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H2,16,18)/t13-/m0/s1
• InChIKey: LIRPDWWEDXDLBM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.277733
• LogD (pH = 7.4): -0.62461346
• Log P: 0.84660107
• Molar Refractivity: 77.2254 cm^3
• Polarizability: 30.275349 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.55
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7