3-amino-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 701283
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C1(C(=O)O)(CN(Cc2sc(cc2)CC(C)C)CC1)N
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(C1)(N)C(=O)O)C
• InChI: InChI=1S/C14H22N2O2S/c1-10(2)7-11-3-4-12(19-11)8-16-6-5-14(15,9-16)13(17)18/h3-4,10H,5-9,15H2,1-2H3,(H,17,18)
• InChIKey: SMCDVEJIYVYCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(5-isobutyl-2-thienyl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9624816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1911318
• LogD (pH = 7.4): 0.00867741
• Log P: 0.006052082
• Molar Refractivity: 76.8613 cm^3
• Polarizability: 30.157679 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -5.48
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5