5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 844200
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: s1c(C2N(CC(C)C)CCC2)ccc1C(=O)N
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)N)C
• InChI: InChI=1S/C13H20N2OS/c1-9(2)8-15-7-3-4-10(15)11-5-6-12(17-11)13(14)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,14,16)
• InChIKey: QKEOVADXGITEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-(1-isobutyl-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65287894
• LogD (pH = 7.4): 0.9645217
• Log P: 2.5204713
• Molar Refractivity: 71.3085 cm^3
• Polarizability: 27.359545 Å^3
• Polar Surface Area: 46.33 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: 2.16
• LOG S: -2.89
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4