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

• ChemBase ID: 385890
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC1c1nc2c(s1)cccc2)Cc1ccco1
• InChI: InChI=1S/C23H25N3O3S/c27-20-9-11-23(25-20,15-16-5-4-14-29-16)12-10-21(28)26-13-3-7-18(26)22-24-17-6-1-2-8-19(17)30-22/h1-2,4-6,8,14,18H,3,7,9-13,15H2,(H,25,27)
• InChIKey: RHVIFGKMYLNIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.57
• Polar Surface Area: 75.44 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.627064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4482484
• LogD (pH = 7.4): 2.4482913
• Log P: 2.448292
• Molar Refractivity: 113.1378 cm^3
• Polarizability: 45.14379 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6