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

• ChemBase ID: 713593
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: N1(C(=O)c2cc(C(=O)O)ccc2)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H19NO6/c1-27-15-7-3-4-12(9-15)16-10-21(11-17(16)20(25)26)18(22)13-5-2-6-14(8-13)19(23)24/h2-9,16-17H,10-11H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
• InChIKey: QPDLEJUXOQFWRZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4504292
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4144713
• LogD (pH = 7.4): -4.4928007
• Log P: 2.0543761
• Molar Refractivity: 96.8427 cm^3
• Polarizability: 36.657204 Å^3
• Polar Surface Area: 104.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 104.14 Å^2