(2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 330509
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1ccncc1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-2-23-21(27)19-14-17(15-25(19)18-6-4-3-5-7-18)24-20(26)9-8-16-10-12-22-13-11-16/h10-13,17-19H,2-9,14-15H2,1H3,(H,23,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: TYWKJETVBKQARX-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclohexyl-N-ethyl-4-[(3-pyridin-4-ylpropanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1515054
• LogD (pH = 7.4): 0.7325709
• Log P: 1.4842217
• Molar Refractivity: 105.4259 cm^3
• Polarizability: 41.37912 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: 0.98
• LOG S: -1.45
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7