(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(1H-1,2,4-triazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 787638
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1nc[nH]n1)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCc1n[nH]cn1
• InChI: InChI=1S/C18H23N5O3/c1-11-6-4-5-7-12(11)15-13(8-18(2,17(25)26)23(15)3)16(24)19-9-14-20-10-21-22-14/h4-7,10,13,15H,8-9H2,1-3H3,(H,19,24)(H,25,26)(H,20,21,22)/t13-,15-,18-/m0/s1
• InChIKey: RJADPQKJCWFZDE-YEWWUXTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(1H-1,2,4-triazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(1H-1,2,4-triazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(1H-1,2,4-triazol-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.878412
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4384941
• LogD (pH = 7.4): -1.4561561
• Log P: -1.4385687
• Molar Refractivity: 97.1859 cm^3
• Polarizability: 36.74023 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.59
• LOG S: -4.38
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 5