(2S)-2-(methoxymethyl)-N-[4-(thiophen-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 481832
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1ccc(OCc2sccc2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C18H22N2O3S/c1-22-12-15-4-2-10-20(15)18(21)19-14-6-8-16(9-7-14)23-13-17-5-3-11-24-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)/t15-/m0/s1
• InChIKey: AVCAMHGNQGJPPA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[4-(thiophen-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[4-(thiophen-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[4-(2-thienylmethoxy)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.223035
• LogD (pH = 7.4): 3.2230349
• Log P: 3.223035
• Molar Refractivity: 95.6115 cm^3
• Polarizability: 36.292034 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.54
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6