(2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-cyclopentylacetamido)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 759406
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC1CCCC1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)CC1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-2-22-20(27)17-11-16(24-18(26)10-14-6-3-4-7-14)13-25(17)12-15-8-5-9-23-19(15)21/h5,8-9,14,16-17H,2-4,6-7,10-13H2,1H3,(H2,21,23)(H,22,27)(H,24,26)/t16-,17-/m0/s1
• InChIKey: LCDAPOUUHJORQM-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-cyclopentylacetamido)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-cyclopentylacetamido)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[(2-aminopyridin-3-yl)methyl]-4-[(cyclopentylacetyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123153
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22152779
• LogD (pH = 7.4): 0.7210624
• Log P: 0.7535824
• Molar Refractivity: 105.8916 cm^3
• Polarizability: 40.682476 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.29
• LOG S: -3.48
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7