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

• ChemBase ID: 861407
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1(C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O)C(=O)C1CCCC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCCC1
• InChI: InChI=1S/C18H23NO4/c1-23-16-9-5-4-8-13(16)14-10-19(11-15(14)18(21)22)17(20)12-6-2-3-7-12/h4-5,8-9,12,14-15H,2-3,6-7,10-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: OEHASSNHFISYNE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3010874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98802096
• LogD (pH = 7.4): -0.7506535
• Log P: 2.2115524
• Molar Refractivity: 85.5172 cm^3
• Polarizability: 33.38322 Å^3
• Polar Surface Area: 66.84 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: 2.63
• LOG S: -3.76
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4