(2S,4S,5R)-4-{[(1-ethyl-1H-imidazol-5-yl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 540975
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCc1n(cnc1)CC)(C(=O)O)C)C
• Canonical SMILES: CCn1cncc1CNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-4-24-13-21-11-15(24)12-22-18(25)16-10-20(2,19(26)27)23(3)17(16)14-8-6-5-7-9-14/h5-9,11,13,16-17H,4,10,12H2,1-3H3,(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: CHZOUHSIBLXVSJ-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-{[(1-ethyl-1H-imidazol-5-yl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-{[(3-ethylimidazol-4-yl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2785448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8003303
• LogD (pH = 7.4): -1.353755
• Log P: -1.331111
• Molar Refractivity: 102.2501 cm^3
• Polarizability: 39.436756 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -4.53
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6