(2S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 664258
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C18H22N2O3S/c1-22-12-15-4-2-10-20(15)18(21)19-14-6-8-17(9-7-14)24-13-16-5-3-11-23-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)/t15-/m0/s1
• InChIKey: NPNUOXKDPHXCTP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-{4-[(2-furylmethyl)thio]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.392621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8966033
• LogD (pH = 7.4): 2.8966029
• Log P: 2.8966033
• Molar Refractivity: 97.6114 cm^3
• Polarizability: 36.862415 Å^3
• Polar Surface Area: 54.71 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: 1.58
• LOG S: -3.08
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6