N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 665142
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C14H20N4O3/c1-3-4-10-7-18(8-12(10)17-9(2)19)14(21)11-5-16-13(20)6-15-11/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,16,20)(H,17,19)/t10-,12-/m1/s1
• InChIKey: ZYLAYXYXTOILIZ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694668
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14886594
• LogD (pH = 7.4): -0.15100414
• Log P: -0.14883853
• Molar Refractivity: 76.117 cm^3
• Polarizability: 29.117544 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.09
• LOG S: -1.71
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4