(3S,4R)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 617164
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NC1CCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC1CCCC1)CCN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-18(20-15-8-4-5-9-15)10-11-21-12-16(17(13-21)19(23)24)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,20,22)(H,23,24)/t16-,17+/m0/s1
• InChIKey: WWZFRSCEQZXNRQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(cyclopentylcarbamoyl)ethyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(cyclopentylamino)-3-oxopropyl]-4-phenyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.373101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77331614
• LogD (pH = 7.4): -0.7722936
• Log P: -0.77135533
• Molar Refractivity: 92.0977 cm^3
• Polarizability: 36.05771 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.4
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6