(3R,4S)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-phenylpyrrolidin-3-amine

• ChemBase ID: 835610
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C20H20N4O/c21-18-13-24(12-17(18)14-6-2-1-3-7-14)20(25)16-9-5-4-8-15(16)19-22-10-11-23-19/h1-11,17-18H,12-13,21H2,(H,22,23)/t17-,18+/m1/s1
• InChIKey: XTWIRPWEQFJLKD-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.525455
• LogD (pH = 7.4): 0.3425067
• Log P: 1.941884
• Molar Refractivity: 108.014 cm^3
• Polarizability: 38.017628 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -2.11
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3