2-[(3S,4R)-4-amino-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-yl]ethan-1-ol

• ChemBase ID: 526813
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C16H20N4O2/c17-15-10-20(9-13(15)5-8-21)16(22)12-1-3-14(4-2-12)19-7-6-18-11-19/h1-4,6-7,11,13,15,21H,5,8-10,17H2/t13-,15-/m0/s1
• InChIKey: CTARTQJHMBSVPT-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-1-[4-(imidazol-1-yl)benzoyl]pyrrolidin-3-yl]ethanol
• Synonyms: 2-{(3S*,4R*)-4-amino-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7347527
• LogD (pH = 7.4): -2.0628295
• Log P: -0.3271656
• Molar Refractivity: 94.3407 cm^3
• Polarizability: 32.71143 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.23
• LOG S: -1.65
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4