3-amino-1-(3-phenylpropyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 389816
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C1(C(=O)O)(CN(CC1)CCCc1ccccc1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-14(13(17)18)8-10-16(11-14)9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,15H2,(H,17,18)
• InChIKey: DYEUKFGWFQOVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-(3-phenylpropyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7273893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.364253
• LogD (pH = 7.4): -1.1168754
• Log P: -1.1182846
• Molar Refractivity: 70.5975 cm^3
• Polarizability: 27.81751 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: 1.26
• LOG S: -4.16
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5