N2-cyclopentyl-N2-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 359742
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CCCC1)C1N(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C17H25N3O2S/c1-12-8-10-23-15(12)11-20(13-5-2-3-6-13)16(21)14-7-4-9-19(14)17(18)22/h8,10,13-14H,2-7,9,11H2,1H3,(H2,18,22)
• InChIKey: IFQJYIUYXMASAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-cyclopentyl-N2-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-cyclopentyl-N2-[(3-methylthiophen-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-cyclopentyl-N~2~-[(3-methyl-2-thienyl)methyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3251426
• LogD (pH = 7.4): 2.3251426
• Log P: 2.3251426
• Molar Refractivity: 90.8794 cm^3
• Polarizability: 34.96179 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -3.3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4