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

• ChemBase ID: 725297
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H23NO3/c1-21-16-9-5-4-8-13(16)14-10-18(11-15(14)17(19)20)12-6-2-3-7-12/h4-5,8-9,12,14-15H,2-3,6-7,10-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: CJYKSYVXZFUXCB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5141857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.063876726
• LogD (pH = 7.4): -0.060959663
• Log P: -0.06057958
• Molar Refractivity: 81.058 cm^3
• Polarizability: 31.838507 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -5.92
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4