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

• ChemBase ID: 784237
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCc1ccc(cc1)O)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCc1ccc(cc1)O
• InChI: InChI=1S/C21H24N2O4/c1-21(20(26)27)12-17(18(23(21)2)15-6-4-3-5-7-15)19(25)22-13-14-8-10-16(24)11-9-14/h3-11,17-18,24H,12-13H2,1-2H3,(H,22,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: ADOOACZGKNJXBT-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-{[(4-hydroxyphenyl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-{[(4-hydroxyphenyl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-{[(4-hydroxybenzyl)amino]carbonyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4970642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.0115667535
• LogD (pH = 7.4): -0.015526802
• Log P: -0.011609246
• Molar Refractivity: 101.7534 cm^3
• Polarizability: 39.615063 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.81
• LOG S: -4.92
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5