(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 405592
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1ccncc1)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-14-6-4-5-7-16(14)18-17(12-21(2,20(26)27)24(18)3)19(25)23-13-15-8-10-22-11-9-15/h4-11,17-18H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: OGIXODGHZOSLDI-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4318334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5162139
• LogD (pH = 7.4): -0.41406253
• Log P: -0.4139658
• Molar Refractivity: 102.6568 cm^3
• Polarizability: 39.87386 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -3.95
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5