(3S,4R)-1-(3-ethoxypropanoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 771496
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCOCC)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C17H23NO5/c1-3-23-8-7-16(19)18-10-14(15(11-18)17(20)21)12-5-4-6-13(9-12)22-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: ACQOEMGNLALLCF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-ethoxypropanoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-ethoxypropanoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(3-ethoxypropanoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.09488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4563128
• LogD (pH = 7.4): -2.139833
• Log P: 0.96231794
• Molar Refractivity: 84.8174 cm^3
• Polarizability: 32.98789 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -2.98
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7