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

• ChemBase ID: 368295
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCn1cncc1)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCCn1cncc1
• InChI: InChI=1S/C20H26N4O3/c1-14-6-4-5-7-15(14)17-16(12-20(2,19(26)27)23(17)3)18(25)22-9-11-24-10-8-21-13-24/h4-8,10,13,16-17H,9,11-12H2,1-3H3,(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: ZKWMYHHLNCYHOW-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5769652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5424786
• LogD (pH = 7.4): -1.0722523
• Log P: -1.0196456
• Molar Refractivity: 102.1416 cm^3
• Polarizability: 39.442863 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: 1.1
• LOG S: -4.91
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6