N-(2H-1,3-benzodioxol-5-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 416425
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O3/c21-17(19-12-6-7-15-16(10-12)23-11-22-15)20-9-3-5-14(20)13-4-1-2-8-18-13/h1-2,4,6-8,10,14H,3,5,9,11H2,(H,19,21)
• InChIKey: GFXXRSXCNBWGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-(2-pyridinyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1397922
• LogD (pH = 7.4): 2.1538398
• Log P: 2.1540227
• Molar Refractivity: 84.3778 cm^3
• Polarizability: 32.31151 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.56
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2