(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 845971
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C1CCOCC1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C1CCOCC1
• InChI: InChI=1S/C18H25NO5/c1-22-16-5-3-4-13(17(16)23-2)14-10-19(11-15(14)18(20)21)12-6-8-24-9-7-12/h3-5,12,14-15H,6-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: DKADFMBVPMPQGV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.24316
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6132363
• LogD (pH = 7.4): -1.6133841
• Log P: -1.6119353
• Molar Refractivity: 89.5835 cm^3
• Polarizability: 35.07982 Å^3
• Polar Surface Area: 68.23 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: 3.15
• LOG S: -6.41
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5