3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 711606
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: N1(C(=O)C2(COC)CCC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-24-13-19(7-3-8-19)18(23)20-9-6-15(12-20)10-14-4-2-5-16(11-14)17(21)22/h2,4-5,11,15H,3,6-10,12-13H2,1H3,(H,21,22)
• InChIKey: RJTHVQSKPMEQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0999306
• LogD (pH = 7.4): -0.5663339
• Log P: 2.5665243
• Molar Refractivity: 91.2512 cm^3
• Polarizability: 35.207043 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: 2.45
• LOG S: -3.71
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6