2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 517847
• Molecular Formular: C14H21N3O5S2
• Molecular Mass: 375.46364
• Monoisotopic Mass: 375.09226279
• SMILES: c1(S(=O)(=O)N[C@@H]2C[C@H](N(C2)C)CO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H21N3O5S2/c1-17-6-8(4-9(17)7-18)16-24(21,22)14-12(13(19)20)10-2-3-15-5-11(10)23-14/h8-9,15-16,18H,2-7H2,1H3,(H,19,20)/t8-,9+/m1/s1
• InChIKey: ZETUYKSSEZOEOW-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5808856
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.2468867
• LogD (pH = 7.4): -3.1710887
• Log P: -3.2163022
• Molar Refractivity: 89.5244 cm^3
• Polarizability: 35.5168 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -0.57
• LOG S: -1.45
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 4