N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propan-2-ylsulfanyl)ethyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase ID: 653315
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)CCSC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCSC(C)C)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H27N5O2S/c1-4-17-15(22)13-9-12(10-21(13)7-8-24-11(2)3)20-16(23)14-18-5-6-19-14/h5-6,11-13H,4,7-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,23)/t12-,13-/m0/s1
• InChIKey: FFNMDHVWLRFUBM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propan-2-ylsulfanyl)ethyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(isopropylsulfanyl)ethyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-1-[2-(isopropylthio)ethyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861153
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.355281
• LogD (pH = 7.4): -0.034787353
• Log P: 0.09516062
• Molar Refractivity: 96.7399 cm^3
• Polarizability: 37.181835 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.59
• LOG S: -2.28
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8