4-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 854960
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO5/c1-24-17-9-19-18(25-12-26-19)8-16(17)11-21-7-6-15(10-21)13-2-4-14(5-3-13)20(22)23/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,22,23)
• InChIKey: ZANJJASWZVHSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9381707
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21048287
• LogD (pH = 7.4): 0.19828083
• Log P: 0.21651122
• Molar Refractivity: 96.1946 cm^3
• Polarizability: 37.16617 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -4.36
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5