(3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 436190
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: N1(C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O)C(=O)C1CCOCC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCOCC1
• InChI: InChI=1S/C18H23NO5/c1-23-16-5-3-2-4-13(16)14-10-19(11-15(14)18(21)22)17(20)12-6-8-24-9-7-12/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: JPNQELZOTOGYFW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2022157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35297087
• LogD (pH = 7.4): -2.0683277
• Log P: 0.9636246
• Molar Refractivity: 87.6667 cm^3
• Polarizability: 34.104073 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.74
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4