(2R)-1-(3-methoxy-5-methylthiophene-2-carbonyl)-2-(methoxymethyl)pyrrolidine

• ChemBase ID: 550371
• Molecular Formular: C13H19NO3S
• Molecular Mass: 269.35986
• Monoisotopic Mass: 269.10856447
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)c(cc(s1)C)OC
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C13H19NO3S/c1-9-7-11(17-3)12(18-9)13(15)14-6-4-5-10(14)8-16-2/h7,10H,4-6,8H2,1-3H3/t10-/m1/s1
• InChIKey: UWQWWEZVKDZOOS-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(3-methoxy-5-methylthiophene-2-carbonyl)-2-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: (2R)-1-(3-methoxy-5-methylthiophene-2-carbonyl)-2-(methoxymethyl)pyrrolidine
• Synonyms: (2R)-2-(methoxymethyl)-1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0908983
• LogD (pH = 7.4): 2.0908983
• Log P: 2.0908983
• Molar Refractivity: 71.5939 cm^3
• Polarizability: 27.170341 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -2.47
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4