N-[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 418745
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1nc[nH]c1
• InChI: InChI=1S/C13H22N4O/c1-9(2)12-6-17(5-11-4-14-8-15-11)7-13(12)16-10(3)18/h4,8-9,12-13H,5-7H2,1-3H3,(H,14,15)(H,16,18)/t12-,13+/m0/s1
• InChIKey: BLXCXWFLMWURND-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1H-imidazol-4-ylmethyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8666666
• LogD (pH = 7.4): -0.34815437
• Log P: 0.05862043
• Molar Refractivity: 70.5595 cm^3
• Polarizability: 27.562714 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.37
• LOG S: -2.02
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4