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

• ChemBase ID: 491423
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1nccnc1)CC
• InChI: InChI=1S/C19H27N5O3/c1-3-23(4-2)19(27)16-10-14(12-24(16)18(26)13-6-5-7-13)22-17(25)15-11-20-8-9-21-15/h8-9,11,13-14,16H,3-7,10,12H2,1-2H3,(H,22,25)/t14-,16+/m1/s1
• InChIKey: ITTPMKCUUHQWHC-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6164875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53986216
• LogD (pH = 7.4): -0.539862
• Log P: -0.53986174
• Molar Refractivity: 99.1471 cm^3
• Polarizability: 38.179596 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -3.16
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6