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

• ChemBase ID: 348911
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C1CCCC1
• InChI: InChI=1S/C17H23NO2/c1-12-6-2-5-9-14(12)15-10-18(11-16(15)17(19)20)13-7-3-4-8-13/h2,5-6,9,13,15-16H,3-4,7-8,10-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: PIUOQAVHIDUDMH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8286865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6032429
• LogD (pH = 7.4): 0.6105059
• Log P: 0.6105018
• Molar Refractivity: 79.636 cm^3
• Polarizability: 31.086454 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -6.27
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3