(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide

• ChemBase ID: 396023
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: c1([C@@H]2[C@@H](C(=O)NCCCO)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: OCCCNC(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C15H26N4O2/c1-4-13-17-10(2)14(18-13)11-8-19(3)9-12(11)15(21)16-6-5-7-20/h11-12,20H,4-9H2,1-3H3,(H,16,21)(H,17,18)/t11-,12-/m0/s1
• InChIKey: OYAIAMPEFFLBAL-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(3-hydroxypropyl)-1-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6193905
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.0951324
• LogD (pH = 7.4): -2.7128978
• Log P: -1.097862
• Molar Refractivity: 82.6048 cm^3
• Polarizability: 31.723793 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.21
• LOG S: -1.62
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6