3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 569523
• Molecular Formular: C22H23N3O2S2
• Molecular Mass: 425.56692
• Monoisotopic Mass: 425.12316899
• SMILES: n1c(scc1CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C22H23N3O2S2/c26-19(23-14-17-15-29-21(24-17)16-5-2-1-3-6-16)8-10-22(11-9-20(27)25-22)13-18-7-4-12-28-18/h1-7,12,15H,8-11,13-14H2,(H,23,26)(H,25,27)
• InChIKey: VRCWOXCPEJPNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2397316
• LogD (pH = 7.4): 3.2398396
• Log P: 3.239841
• Molar Refractivity: 124.8439 cm^3
• Polarizability: 44.890705 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -4.08
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8