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

• ChemBase ID: 601844
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C
• InChI: InChI=1S/C15H19NO5/c1-9(17)16-7-11(12(8-16)15(18)19)10-5-4-6-13(20-2)14(10)21-3/h4-6,11-12H,7-8H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: PIQXODUCEQQPRJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-acetyl-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-acetyl-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-acetyl-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9946299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.129692
• LogD (pH = 7.4): -2.7771952
• Log P: 0.3849475
• Molar Refractivity: 75.3792 cm^3
• Polarizability: 29.31153 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: 0.96
• LOG S: -2.16
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4