N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 780853
• Molecular Formular: C17H25N5O4
• Molecular Mass: 363.4115
• Monoisotopic Mass: 363.19065431
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1nccnc1
• InChI: InChI=1S/C17H25N5O4/c1-4-21(5-2)17(25)14-8-12(10-22(14)15(23)11-26-3)20-16(24)13-9-18-6-7-19-13/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,20,24)/t12-,14+/m1/s1
• InChIKey: VKIRPXKCMCCGOG-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6164875
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9383484
• LogD (pH = 7.4): -1.9383484
• Log P: -1.9383482
• Molar Refractivity: 93.6003 cm^3
• Polarizability: 35.966766 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.0
• LOG S: -2.31
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7