2-[1-(2-amino-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 786310
• Molecular Formular: C19H17N3O3S
• Molecular Mass: 367.42158
• Monoisotopic Mass: 367.09906242
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)N)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H17N3O3S/c20-19-21-15-9-11(5-6-16(15)26-19)17(23)22-8-7-12(10-22)13-3-1-2-4-14(13)18(24)25/h1-6,9,12H,7-8,10H2,(H2,20,21)(H,24,25)
• InChIKey: BKRFMTDHTMSWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-amino-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(2-amino-1,3-benzothiazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-{1-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.075758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2020677
• LogD (pH = 7.4): -0.393
• Log P: 2.3185372
• Molar Refractivity: 99.538 cm^3
• Polarizability: 38.14935 Å^3
• Polar Surface Area: 96.52 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: 1.82
• LOG S: -3.43
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 3