5-{3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-methylpyrrolidin-2-one

• ChemBase ID: 623146
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCC2(NC(=O)CC2)C)CCC1
• Canonical SMILES: O=C1CCC(N1)(C)CCC(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N3O2S/c1-19(10-8-16(23)21-19)11-9-17(24)22-12-4-6-14(22)18-20-13-5-2-3-7-15(13)25-18/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,21,23)
• InChIKey: HFXYKTFOUNGTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-methylpyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-methylpyrrolidin-2-one
• Synonyms: 5-{3-[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-5-methyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9603769
• LogD (pH = 7.4): 1.9604198
• Log P: 1.9604205
• Molar Refractivity: 96.0175 cm^3
• Polarizability: 38.681057 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -3.12
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4