(3S,4R)-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 494424
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H18N2O4/c24-19-15-9-5-4-8-14(15)16(10-22-19)20(25)23-11-17(18(12-23)21(26)27)13-6-2-1-3-7-13/h1-10,17-18H,11-12H2,(H,22,24)(H,26,27)/t17-,18+/m0/s1
• InChIKey: RSVVOXZOYYZGIR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-oxo-2H-isoquinoline-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9951932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22483876
• LogD (pH = 7.4): -1.4229026
• Log P: 1.7389526
• Molar Refractivity: 99.2441 cm^3
• Polarizability: 37.58786 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.32
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3