(3S)-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 519729
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H](CC1)N
• Canonical SMILES: N[C@H]1CCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C14H16N4O/c15-12-4-7-18(9-12)14(19)11-3-1-2-10(8-11)13-16-5-6-17-13/h1-3,5-6,8,12H,4,7,9,15H2,(H,16,17)/t12-/m0/s1
• InChIKey: ZVWLLMFUHZGJNM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3S)-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3105173
• LogD (pH = 7.4): -1.6442227
• Log P: 0.3287565
• Molar Refractivity: 83.5026 cm^3
• Polarizability: 28.401302 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -2.03
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2