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

• ChemBase ID: 709351
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H23NO3/c1-21-14-8-4-5-12(9-14)15-10-18(11-16(15)17(19)20)13-6-2-3-7-13/h4-5,8-9,13,15-16H,2-3,6-7,10-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: FOXOEFOFJRWSRV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5072095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06384605
• LogD (pH = 7.4): -0.060909994
• Log P: -0.06057566
• Molar Refractivity: 81.058 cm^3
• Polarizability: 31.838352 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