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

• ChemBase ID: 467019
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-22-20(27)18-12-16(24-19(26)17-13-21-9-10-23-17)14-25(18)11-8-15-6-4-3-5-7-15/h3-7,9-10,13,16,18H,2,8,11-12,14H2,1H3,(H,22,27)(H,24,26)/t16-,18+/m1/s1
• InChIKey: XXVJYNLJYWHEAF-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.600749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9682742
• LogD (pH = 7.4): 0.3231763
• Log P: 0.44152936
• Molar Refractivity: 102.598 cm^3
• Polarizability: 39.480164 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.31
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7