(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 390896
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1[nH]c(=O)[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]c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O4/c1-10-6-4-5-7-11(10)14-12(8-18(2,16(25)26)23(14)3)15(24)19-9-13-20-17(27)22-21-13/h4-7,12,14H,8-9H2,1-3H3,(H,19,24)(H,25,26)(H2,20,21,22,27)/t12-,14-,18-/m0/s1
• InChIKey: ABLUIPMCHWDQPS-YEWDVWPNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5102915
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7780939
• LogD (pH = 7.4): -1.8148937
• Log P: -1.7778363
• Molar Refractivity: 96.8076 cm^3
• Polarizability: 37.29022 Å^3
• Polar Surface Area: 123.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.4
• LOG S: -4.96
• Polar Surface Area: 131.18 Å^2
• Rotatable Bonds: 5