3-amino-N-(3-cyano-4-ethoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 467165
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: C(=O)(N1CC(CC1)N)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCC(C1)N
• InChI: InChI=1S/C14H18N4O2/c1-2-20-13-4-3-12(7-10(13)8-15)17-14(19)18-6-5-11(16)9-18/h3-4,7,11H,2,5-6,9,16H2,1H3,(H,17,19)
• InChIKey: WUTZANMMNKICTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-cyano-4-ethoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-amino-N-(3-cyano-4-ethoxyphenyl)pyrrolidine-1-carboxamide
• Synonyms: 3-amino-N-(3-cyano-4-ethoxyphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.443604
• LogD (pH = 7.4): -1.4122174
• Log P: 0.5312137
• Molar Refractivity: 76.8409 cm^3
• Polarizability: 28.868608 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.24
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 3