N-[(3R,4S)-4-cyclopropyl-1-[methyl(phenyl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase ID: 770009
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C(=O)N(c2ccccc2)C)C[C@@H]([C@@H](NC(=O)c2ncc(nc2)O)C1)C1CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C20H23N5O3/c1-24(14-5-3-2-4-6-14)20(28)25-11-15(13-7-8-13)17(12-25)23-19(27)16-9-22-18(26)10-21-16/h2-6,9-10,13,15,17H,7-8,11-12H2,1H3,(H,22,26)(H,23,27)/t15-,17+/m1/s1
• InChIKey: HRKYVYYACSPFLF-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[methyl(phenyl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[methyl(phenyl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• Synonyms: N-((3R*,4S*)-4-cyclopropyl-1-{[methyl(phenyl)amino]carbonyl}pyrrolidin-3-yl)-5-hydroxypyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.708495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0016246
• LogD (pH = 7.4): 0.9995531
• Log P: 1.001651
• Molar Refractivity: 102.5101 cm^3
• Polarizability: 39.07201 Å^3
• Polar Surface Area: 98.66 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: 1.55
• LOG S: -3.31
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4