N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase ID: 669721
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncc(nc2)O)C1)CC=C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1cnc(cn1)O)CC
• InChI: InChI=1S/C19H29N5O3/c1-5-23(6-2)19(27)16-9-14(12-24(16)8-7-13(3)4)22-18(26)15-10-21-17(25)11-20-15/h7,10-11,14,16H,5-6,8-9,12H2,1-4H3,(H,21,25)(H,22,26)/t14-,16+/m1/s1
• InChIKey: BVAZDRMLHBDEAY-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709209
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6239417
• LogD (pH = 7.4): 0.56857526
• Log P: 0.66101736
• Molar Refractivity: 104.2883 cm^3
• Polarizability: 39.56172 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.89
• LOG S: -2.7
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7