(2S)-2-(methoxymethyl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 386117
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c1-25-15-18-6-4-13-23(18)20(24)22-17-7-9-19(10-8-17)26-14-11-16-5-2-3-12-21-16/h2-3,5,7-10,12,18H,4,6,11,13-15H2,1H3,(H,22,24)/t18-/m0/s1
• InChIKey: QCRXWOBOEWMDMF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-{4-[(2-pyridin-2-ylethyl)thio]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.41656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8228672
• LogD (pH = 7.4): 3.0882325
• Log P: 3.0930762
• Molar Refractivity: 107.0868 cm^3
• Polarizability: 40.857395 Å^3
• Polar Surface Area: 54.46 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: 1.93
• LOG S: -2.26
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7