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

• ChemBase ID: 627765
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N2O4/c1-24-16-9-5-4-8-13(16)14-10-20(11-15(14)17(21)22)18(23)19-12-6-2-3-7-12/h4-5,8-9,12,14-15H,2-3,6-7,10-11H2,1H3,(H,19,23)(H,21,22)/t14-,15+/m0/s1
• InChIKey: FHORTMZJSZDMBL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(cyclopentylcarbamoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(cyclopentylcarbamoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(cyclopentylamino)carbonyl]-4-(2-methoxyphenyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.310225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5724675
• LogD (pH = 7.4): -1.1680777
• Log P: 1.7874511
• Molar Refractivity: 88.9026 cm^3
• Polarizability: 34.532623 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -3.93
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4