(2S,4S)-4-amino-N-ethyl-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 317271
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N1(C(=O)c2ccc(c3ncn(c3)c3ccccc3)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1)N
• InChI: InChI=1S/C23H25N5O2/c1-2-25-22(29)21-12-18(24)13-28(21)23(30)17-10-8-16(9-11-17)20-14-27(15-26-20)19-6-4-3-5-7-19/h3-11,14-15,18,21H,2,12-13,24H2,1H3,(H,25,29)/t18-,21-/m0/s1
• InChIKey: IAPLMDRWCKPEEC-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[4-(1-phenylimidazol-4-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.479168
• LogD (pH = 7.4): -0.059271596
• Log P: 1.6821774
• Molar Refractivity: 125.4562 cm^3
• Polarizability: 46.11016 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.62
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5