N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-methylthiophene-2-sulfonamide

• ChemBase ID: 644980
• Molecular Formular: C11H18N2O3S2
• Molecular Mass: 290.40222
• Monoisotopic Mass: 290.07588445
• SMILES: S(=O)(=O)(c1c(ccs1)C)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1sccc1C
• InChI: InChI=1S/C11H18N2O3S2/c1-8-3-4-17-11(8)18(15,16)12-9-5-10(7-14)13(2)6-9/h3-4,9-10,12,14H,5-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: LZNJXNDPJNRPGO-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-methylthiophene-2-sulfonamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-methylthiophene-2-sulfonamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-methylthiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.144123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6809351
• LogD (pH = 7.4): 0.5030018
• Log P: 0.5993234
• Molar Refractivity: 70.9677 cm^3
• Polarizability: 28.588709 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -1.3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3