2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 683140
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1(C(=O)C2(COC)CCC2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H23NO4/c1-23-12-18(8-4-9-18)17(22)19-10-7-13(11-19)14-5-2-3-6-15(14)16(20)21/h2-3,5-6,13H,4,7-12H2,1H3,(H,20,21)
• InChIKey: SGCDAURMJZBWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8784046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49542826
• LogD (pH = 7.4): -1.1026641
• Log P: 2.1219554
• Molar Refractivity: 86.6502 cm^3
• Polarizability: 33.370335 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.24
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5