2-[1-(propane-1-sulfonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase ID: 398422
• Molecular Formular: C14H18N2O2S2
• Molecular Mass: 310.43492
• Monoisotopic Mass: 310.08096983
• SMILES: c1(nc2c(s1)cccc2)C1N(S(=O)(=O)CCC)CCC1
• Canonical SMILES: CCCS(=O)(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H18N2O2S2/c1-2-10-20(17,18)16-9-5-7-12(16)14-15-11-6-3-4-8-13(11)19-14/h3-4,6,8,12H,2,5,7,9-10H2,1H3
• InChIKey: AFELQOKXMFYOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propane-1-sulfonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[1-(propane-1-sulfonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• Synonyms: 2-[1-(propylsulfonyl)-2-pyrrolidinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.09
• LOG S: -4.1
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.4992
• LogD (pH = 7.4): 2.4992409
• Log P: 2.4992414
• Molar Refractivity: 79.5533 cm^3
• Polarizability: 33.09551 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0