N-cyclopentyl-5-{1-[2-(pyridin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 337605
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(=O)Cc2cnccc2)C(c2sc(C(=O)NC3CCCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2S/c25-20(13-15-5-3-11-22-14-15)24-12-4-8-17(24)18-9-10-19(27-18)21(26)23-16-6-1-2-7-16/h3,5,9-11,14,16-17H,1-2,4,6-8,12-13H2,(H,23,26)
• InChIKey: CVMZVBRUWKKREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-{1-[2-(pyridin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-{1-[2-(pyridin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-cyclopentyl-5-[1-(3-pyridinylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.062458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6170743
• LogD (pH = 7.4): 2.696961
• Log P: 2.698108
• Molar Refractivity: 105.7104 cm^3
• Polarizability: 40.542603 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -3.47