3-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]propanamide

• ChemBase ID: 856545
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)CCn1c(ncc1)CC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCn1ccnc1CC)S(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-6-13-11-20(24(3,22)23)12-14(13)18-16(21)7-9-19-10-8-17-15(19)5-2/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: NAQPIBYOJPRSAL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90293276
• LogD (pH = 7.4): -0.105917975
• Log P: 0.09102236
• Molar Refractivity: 92.5563 cm^3
• Polarizability: 36.844208 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.41
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7