N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide

• ChemBase ID: 716382
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)COC(C)C)C1CC1)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)COC(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)24-11-18(23)21-16-10-22(9-15(16)14-4-5-14)17-6-3-13(7-19)8-20-17/h3,6,8,12,14-16H,4-5,9-11H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: FKHUMCZRNVEXCK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-isopropoxyacetamide
• Synonyms: N-[(3R*,4S*)-1-(5-cyano-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-isopropoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6302361
• LogD (pH = 7.4): 1.630676
• Log P: 1.6306825
• Molar Refractivity: 91.7096 cm^3
• Polarizability: 34.9556 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.82
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 6