3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 731725
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H20N2O3/c1-10-3-4-13-12(7-10)11(2)14(21-13)8-18-6-5-16(17,9-18)15(19)20/h3-4,7H,5-6,8-9,17H2,1-2H3,(H,19,20)
• InChIKey: BKUQDSVQYZHOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0082228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8273367
• LogD (pH = 7.4): -0.71119535
• Log P: -0.6671792
• Molar Refractivity: 80.0425 cm^3
• Polarizability: 32.110386 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -5.37
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3