methyl (2S,4R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 610429
• Molecular Formular: C17H21NO6S
• Molecular Mass: 367.41674
• Monoisotopic Mass: 367.1089584
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCSc1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C17H21NO6S/c1-22-17(21)13-8-11(19)10-18(13)16(20)4-7-25-12-2-3-14-15(9-12)24-6-5-23-14/h2-3,9,11,13,19H,4-8,10H2,1H3/t11-,13+/m1/s1
• InChIKey: CGGFGQZVNBINLR-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4R*)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46015656
• LogD (pH = 7.4): 0.46015656
• Log P: 0.4601566
• Molar Refractivity: 91.681 cm^3
• Polarizability: 36.214294 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6