N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 365530
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1[nH]ccc1)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-23(4-2)18(26)15-10-13(22-17(25)14-6-5-7-19-14)11-24(15)12-16-20-8-9-21-16/h5-9,13,15,19H,3-4,10-12H2,1-2H3,(H,20,21)(H,22,25)/t13-,15+/m1/s1
• InChIKey: WSQJQUZDPDTZJO-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.589699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9429918
• LogD (pH = 7.4): -0.29017687
• Log P: -0.26257163
• Molar Refractivity: 99.0922 cm^3
• Polarizability: 37.72637 Å^3
• Polar Surface Area: 97.12 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: 0.25
• LOG S: -3.34
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7