(3S,4S)-4-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 347668
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cc(c(cc1)OC)OC)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H23NO5/c1-23-15-6-3-11(7-16(15)24-2)8-17(20)19-9-13(12-4-5-12)14(10-19)18(21)22/h3,6-7,12-14H,4-5,8-10H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: PDSUMDFANWBPHW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9423294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21157908
• LogD (pH = 7.4): -1.8378639
• Log P: 1.3533453
• Molar Refractivity: 87.3535 cm^3
• Polarizability: 34.088913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.02
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6