N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 490041
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C19H23N5O3/c1-2-21-19(27)17-9-14(23-18(26)16-10-20-6-7-22-16)12-24(17)11-13-4-3-5-15(25)8-13/h3-8,10,14,17,25H,2,9,11-12H2,1H3,(H,21,27)(H,23,26)/t14-,17+/m1/s1
• InChIKey: GKDXKDGZWGTQQS-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(3-hydroxybenzyl)pyrrolidin-3-yl]pyrazine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416247
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.76485807
• LogD (pH = 7.4): -0.17160568
• Log P: -0.15069717
• Molar Refractivity: 99.8239 cm^3
• Polarizability: 38.339607 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.65
• LOG S: -2.07
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 6