2-hydroxy-N-[(3R,4S)-4-propyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 403876
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(nc(c(n1C)C)C)CN1C[C@H](NC(=O)CO)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1nc(c(n1C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-5-6-13-7-20(8-14(13)18-16(22)10-21)9-15-17-11(2)12(3)19(15)4/h13-14,21H,5-10H2,1-4H3,(H,18,22)/t13-,14-/m0/s1
• InChIKey: JIWBLRWHHVSOCU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3R,4S)-4-propyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-hydroxy-N-[(3R,4S)-4-propyl-1-[(trimethylimidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• Synonyms: 2-hydroxy-N-{(3R*,4S*)-4-propyl-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.572876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6698389
• LogD (pH = 7.4): -0.2595045
• Log P: -0.054775927
• Molar Refractivity: 86.8012 cm^3
• Polarizability: 33.481243 Å^3
• Polar Surface Area: 70.39 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: 1.26
• LOG S: -2.52
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6