1-cyclopropyl-5-oxo-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase ID: 350006
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ncccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCCc1ccccn1
• InChI: InChI=1S/C16H21N3O2/c20-15-10-12(11-19(15)14-6-7-14)16(21)18-9-3-5-13-4-1-2-8-17-13/h1-2,4,8,12,14H,3,5-7,9-11H2,(H,18,21)
• InChIKey: YHUQWLVZYKWXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-oxo-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-5-oxo-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-5-oxo-N-[3-(2-pyridinyl)propyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.028415505
• LogD (pH = 7.4): 0.018330852
• Log P: 0.018963251
• Molar Refractivity: 78.5585 cm^3
• Polarizability: 30.654503 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.33
• LOG S: -1.02
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6