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

• ChemBase ID: 572837
• Molecular Formular: C19H25NO6
• Molecular Mass: 363.4049
• Monoisotopic Mass: 363.16818753
• SMILES: N1(C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O)C(=O)C1CCOCC1
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H25NO6/c1-24-16-5-3-4-13(17(16)25-2)14-10-20(11-15(14)19(22)23)18(21)12-6-8-26-9-7-12/h3-5,12,14-15H,6-11H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: JBRVCICTGIVBST-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0601606
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6458713
• LogD (pH = 7.4): -2.317606
• Log P: 0.8059533
• Molar Refractivity: 94.1299 cm^3
• Polarizability: 36.649635 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.81
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5