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

• ChemBase ID: 398775
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H21N5O2S/c1-2-19-17(24)15-8-12(10-22(15)11-13-4-3-7-25-13)21-16(23)14-9-18-5-6-20-14/h3-7,9,12,15H,2,8,10-11H2,1H3,(H,19,24)(H,21,23)/t12-,15+/m1/s1
• InChIKey: CXALFODDXKOFFT-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9806362
• LogD (pH = 7.4): 0.013479787
• Log P: 0.065749526
• Molar Refractivity: 94.7329 cm^3
• Polarizability: 36.411247 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.93
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6