(2S,4S,5R)-1-methyl-4-{[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 734796
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCc1onc(c1)C)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1onc(c1)C)C(=O)O)C
• InChI: InChI=1S/C21H28N4O4/c1-13(2)9-21(20(27)28)10-17(18(25(21)4)15-6-5-7-22-11-15)19(26)23-12-16-8-14(3)24-29-16/h5-8,11,13,17-18H,9-10,12H2,1-4H3,(H,23,26)(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: JNNPCLPTMIKOOX-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1-methyl-4-{[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-1-methyl-4-{[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-isobutyl-1-methyl-4-({[(3-methylisoxazol-5-yl)methyl]amino}carbonyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5945151
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2564044
• LogD (pH = 7.4): -1.256224
• Log P: -1.2557924
• Molar Refractivity: 107.2002 cm^3
• Polarizability: 41.42156 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.79
• LOG S: -3.56
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 7