5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-yl}-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 415525
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C(c2sc(C(=O)NC(C)C)cc2)CCC1
• Canonical SMILES: CC(NC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N2O4S/c1-13(2)22-21(25)19-8-7-18(28-19)15-4-3-9-23(15)20(24)11-14-5-6-16-17(10-14)27-12-26-16/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,22,25)
• InChIKey: OXPMJMLIYBYABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-yl}-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-yl}-N-isopropylthiophene-2-carboxamide
• Synonyms: 5-[1-(1,3-benzodioxol-5-ylacetyl)-2-pyrrolidinyl]-N-isopropyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.070175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9576948
• LogD (pH = 7.4): 2.9576948
• Log P: 2.9576948
• Molar Refractivity: 106.3884 cm^3
• Polarizability: 40.981518 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.26
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5