(2S,4S)-1-cyclopentyl-4-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetamido]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 360379
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(c(nc1)C)C)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-20-19(26)17-9-15(10-24(17)16-7-5-6-8-16)22-18(25)11-23-12-21-13(2)14(23)3/h12,15-17H,4-11H2,1-3H3,(H,20,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: SMLOLHIBGRZCLE-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclopentyl-4-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclopentyl-4-[2-(4,5-dimethylimidazol-1-yl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclopentyl-4-{[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]amino}-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0979164
• LogD (pH = 7.4): -0.57462114
• Log P: 0.089129366
• Molar Refractivity: 100.7505 cm^3
• Polarizability: 38.95262 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.44
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6