(3S,4R)-1-(2-cyclopentylacetyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 594933
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC1CCCC1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H25NO4/c1-24-15-8-4-7-14(10-15)16-11-20(12-17(16)19(22)23)18(21)9-13-5-2-3-6-13/h4,7-8,10,13,16-17H,2-3,5-6,9,11-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: TYUBGXKSSXVQOJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3501034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.222347
• LogD (pH = 7.4): -0.5258065
• Log P: 2.4001539
• Molar Refractivity: 90.0923 cm^3
• Polarizability: 35.219448 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.32
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5