(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-{[2-(pyridin-3-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 410678
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCCc1cnccc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-21(20(26)27)13-17(18(24(21)2)16-8-4-3-5-9-16)19(25)23-12-10-15-7-6-11-22-14-15/h3-9,11,14,17-18H,10,12-13H2,1-2H3,(H,23,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: JURRXDRVHDPGAY-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-{[2-(pyridin-3-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-{[2-(pyridin-3-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-1,2-dimethyl-5-phenyl-4-{[(2-pyridin-3-ylethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4495424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72778916
• LogD (pH = 7.4): -0.63874584
• Log P: -0.63950235
• Molar Refractivity: 102.3706 cm^3
• Polarizability: 39.952568 Å^3
• Polar Surface Area: 82.53 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: 1.44
• LOG S: -3.88
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6