(3S,4R)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 341538
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H22N2O4/c25-20-10-5-11-24(20)17-9-4-8-16(12-17)21(26)23-13-18(19(14-23)22(27)28)15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14H2,(H,27,28)/t18-,19+/m0/s1
• InChIKey: QJTNACQIHVKZBU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.999394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37317693
• LogD (pH = 7.4): -1.2761755
• Log P: 1.8832439
• Molar Refractivity: 103.9975 cm^3
• Polarizability: 39.592255 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.98
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4