2-methyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 600121
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(sc2c1ccc(C(=O)N[C@@H]1CCNC1)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C13H15N3OS/c1-8-15-11-3-2-9(6-12(11)18-8)13(17)16-10-4-5-14-7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H,16,17)/t10-/m1/s1
• InChIKey: LFLOJUHJVBMTQB-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-methyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.751252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3387551
• LogD (pH = 7.4): -1.9168868
• Log P: 0.8946513
• Molar Refractivity: 70.8355 cm^3
• Polarizability: 28.377876 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -1.84
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2