3-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 644095
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: C1(C(=O)O)(CN(C/C(=C/c2c(ccc(c2)Cl)O)/C)CC1)N
• Canonical SMILES: C/C(=C\c1cc(Cl)ccc1O)/CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C15H19ClN2O3/c1-10(6-11-7-12(16)2-3-13(11)19)8-18-5-4-15(17,9-18)14(20)21/h2-3,6-7,19H,4-5,8-9,17H2,1H3,(H,20,21)/b10-6+
• InChIKey: SUGLJYHARULAQI-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1991009
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5292343
• LogD (pH = 7.4): -0.44961163
• Log P: -0.43664587
• Molar Refractivity: 82.6278 cm^3
• Polarizability: 32.05428 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.18
• LOG S: -5.67
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4