(2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 520090
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(ccc1)C)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-22-20(27)18-9-16(11-25(18)12-17-10-21-13-23-17)24-19(26)8-15-6-4-5-14(2)7-15/h4-7,10,13,16,18H,3,8-9,11-12H2,1-2H3,(H,21,23)(H,22,27)(H,24,26)/t16-,18-/m0/s1
• InChIKey: VAHKGWMNHQVOIZ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-{[(3-methylphenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.46
• LOG S: -2.81
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 104.054 cm^3
• Polarizability: 40.130714 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.905491
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09627086
• LogD (pH = 7.4): 0.6257584
• Log P: 0.65895134