N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 331335
• Molecular Formular: C14H19N3O3S2
• Molecular Mass: 341.44896
• Monoisotopic Mass: 341.08678348
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)CO)c1cc2sc(nc2cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C14H19N3O3S2/c1-9-15-13-4-3-12(6-14(13)21-9)22(19,20)16-10-5-11(8-18)17(2)7-10/h3-4,6,10-11,16,18H,5,7-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QBVLUWDPKISBPO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.908497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1395469
• LogD (pH = 7.4): 0.24608128
• Log P: 0.40275478
• Molar Refractivity: 85.1722 cm^3
• Polarizability: 35.154938 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -2.4
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3