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

• ChemBase ID: 562282
• Molecular Formular: C19H18ClNO4
• Molecular Mass: 359.80352
• Monoisotopic Mass: 359.09243574
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H18ClNO4/c20-16-8-18-17(24-11-25-18)7-13(16)10-21-6-5-12(9-21)14-3-1-2-4-15(14)19(22)23/h1-4,7-8,12H,5-6,9-11H2,(H,22,23)
• InChIKey: CBNRBYXYLOHENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.98302686
• Molar Refractivity: 94.5362 cm^3
• Polarizability: 36.531902 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6922789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9805686
• LogD (pH = 7.4): 0.94019026

供应商提供(Chembridge)

• Log P: 3.82
• LOG S: -5.09
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1