6-amino-N-[(3S,5S)-1-[(2E)-but-2-en-1-yl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 493560
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(cc2)N)C1)C/C=C/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C=C/C)NC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C17H25N5O2/c1-3-5-8-22-11-13(9-14(22)17(24)19-4-2)21-16(23)12-6-7-15(18)20-10-12/h3,5-7,10,13-14H,4,8-9,11H2,1-2H3,(H2,18,20)(H,19,24)(H,21,23)/b5-3+/t13-,14-/m0/s1
• InChIKey: CONHIZCXAJXACV-RDJPRVRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[(3S,5S)-1-[(2E)-but-2-en-1-yl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-[(3S,5S)-1-[(2E)-but-2-en-1-yl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: 6-amino-N-{(3S,5S)-1-[(2E)-but-2-en-1-yl]-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Log P: 0.14363353
• Molar Refractivity: 95.6094 cm^3
• Polarizability: 35.436817 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.618279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0090014
• LogD (pH = 7.4): 0.091126285

供应商提供(Chembridge)

• Log P: 0.73
• LOG S: -2.24
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3