(2S)-2-(morpholine-4-carbonyl)-N-[2-(propylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 520544
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: C(=O)(N1[C@H](C(=O)N2CCOCC2)CCC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3S/c1-2-14-26-17-8-4-3-6-15(17)20-19(24)22-9-5-7-16(22)18(23)21-10-12-25-13-11-21/h3-4,6,8,16H,2,5,7,9-14H2,1H3,(H,20,24)/t16-/m0/s1
• InChIKey: DHTBSJVTQKUWNQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(morpholine-4-carbonyl)-N-[2-(propylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(morpholine-4-carbonyl)-N-[2-(propylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(morpholin-4-ylcarbonyl)-N-[2-(propylthio)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2461784
• LogD (pH = 7.4): 2.246174
• Log P: 2.2461784
• Molar Refractivity: 105.5328 cm^3
• Polarizability: 40.10585 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.4
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5