N-[(3S,4R)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 431437
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1nccnc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nccnc1
• InChI: InChI=1S/C13H20N4O/c1-9(2)11-7-17(8-12(11)16-10(3)18)13-6-14-4-5-15-13/h4-6,9,11-12H,7-8H2,1-3H3,(H,16,18)/t11-,12+/m0/s1
• InChIKey: MTZRSNUEUJIMTO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-isopropyl-1-(2-pyrazinyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4212691
• LogD (pH = 7.4): 0.42137694
• Log P: 0.42137834
• Molar Refractivity: 70.0125 cm^3
• Polarizability: 26.735186 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3