3-amino-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 696987
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-21-14-5-3-2-4-13(14)20-16(21)15-7-6-12(25-15)10-22-9-8-18(19,11-22)17(23)24/h2-7H,8-11,19H2,1H3,(H,23,24)
• InChIKey: KADFAQSZSUJMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6435927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.044713
• LogD (pH = 7.4): -1.137913
• Log P: -1.127258
• Molar Refractivity: 102.4187 cm^3
• Polarizability: 37.430256 Å^3
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.43
• LOG S: -4.97
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 4