(2S,4R)-1-(cyclobutylmethyl)-N-(propan-2-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 449297
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1ccncc1)CC1CCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC1CCC1)NC(=O)Cc1ccncc1)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)22-20(26)18-11-17(13-24(18)12-16-4-3-5-16)23-19(25)10-15-6-8-21-9-7-15/h6-9,14,16-18H,3-5,10-13H2,1-2H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1
• InChIKey: RKRVYFOUZTZVHB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(cyclobutylmethyl)-N-(propan-2-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(cyclobutylmethyl)-N-isopropyl-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(cyclobutylmethyl)-N-isopropyl-4-[(pyridin-4-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5352061
• LogD (pH = 7.4): 0.3084786
• Log P: 0.8821035
• Molar Refractivity: 100.7725 cm^3
• Polarizability: 39.537384 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -1.99
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7