(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 738637
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1ncc(nc1)C)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H26N4O3/c1-13-7-5-6-8-16(13)18-17(9-21(3,20(27)28)25(18)4)19(26)24-12-15-11-22-14(2)10-23-15/h5-8,10-11,17-18H,9,12H2,1-4H3,(H,24,26)(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: FDVMLPLBCRPPHS-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4419254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4171393
• LogD (pH = 7.4): -1.4175042
• Log P: -1.4171274
• Molar Refractivity: 104.5692 cm^3
• Polarizability: 40.755527 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -4.89
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5