3-({1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 845039
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-26-19-8-3-2-6-17(19)13-20(23)22-10-9-16(14-22)11-15-5-4-7-18(12-15)21(24)25/h2-8,12,16H,9-11,13-14H2,1H3,(H,24,25)
• InChIKey: CMHYUQYSVCFKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-({1-[(2-methoxyphenyl)acetyl]-3-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6338651
• LogD (pH = 7.4): -0.032399856
• Log P: 3.1004581
• Molar Refractivity: 99.4092 cm^3
• Polarizability: 38.131687 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.77
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6