1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentane-1-carboxylic acid

• ChemBase ID: 443732
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(Cc2c(OC3(C(=O)O)CCCC3)cccc2)C(CCC1)CCC
• Canonical SMILES: CCCC1CCCN1Cc1ccccc1OC1(CCCC1)C(=O)O
• InChI: InChI=1S/C20H29NO3/c1-2-8-17-10-7-14-21(17)15-16-9-3-4-11-18(16)24-20(19(22)23)12-5-6-13-20/h3-4,9,11,17H,2,5-8,10,12-15H2,1H3,(H,22,23)
• InChIKey: VSBIKPIOCVHELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentane-1-carboxylic acid
• Synonyms: 1-{2-[(2-propylpyrrolidin-1-yl)methyl]phenoxy}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6260788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8720642
• LogD (pH = 7.4): 1.8723376
• Log P: 1.8752043
• Molar Refractivity: 94.6863 cm^3
• Polarizability: 37.360085 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -5.82
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9