(2S)-N2-butyl-N2-(thiophen-3-ylmethyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 757767
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1([C@H](C(=O)N(Cc2cscc2)CCCC)CCC1)C(=O)N
• Canonical SMILES: CCCCN(C(=O)[C@@H]1CCCN1C(=O)N)Cc1cscc1
• InChI: InChI=1S/C15H23N3O2S/c1-2-3-7-17(10-12-6-9-21-11-12)14(19)13-5-4-8-18(13)15(16)20/h6,9,11,13H,2-5,7-8,10H2,1H3,(H2,16,20)/t13-/m0/s1
• InChIKey: UQNRMASMGLTTTI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-butyl-N2-(thiophen-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-butyl-N2-(thiophen-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-butyl-N~2~-(3-thienylmethyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.838273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.648479
• LogD (pH = 7.4): 1.648479
• Log P: 1.648479
• Molar Refractivity: 83.5145 cm^3
• Polarizability: 32.09064 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.63
• LOG S: -2.0
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6