(2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 509616
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N3O4S/c1-3-19-18(23)14-7-13(20-17(22)10-26-2)9-21(14)8-12-4-5-15-16(6-12)25-11-24-15/h4-6,13-14H,3,7-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,14-/m0/s1
• InChIKey: NOSULEYYLOIDOY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-{[(methylthio)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.020829458
• LogD (pH = 7.4): 0.56869745
• Log P: 0.58499634
• Molar Refractivity: 100.1054 cm^3
• Polarizability: 39.35757 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.28
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7