(2S,4S)-4-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 495530
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C/C(=C/c1c(ccc(c1)Cl)O)/C
• Canonical SMILES: C/C(=C\c1cc(Cl)ccc1O)/CN1C[C@H](C[C@H]1C(=O)NCC)N
• InChI: InChI=1S/C17H24ClN3O2/c1-3-20-17(23)15-8-14(19)10-21(15)9-11(2)6-12-7-13(18)4-5-16(12)22/h4-7,14-15,22H,3,8-10,19H2,1-2H3,(H,20,23)/b11-6+/t14-,15-/m0/s1
• InChIKey: HNYJPOXJLCHBQW-NCKTXVJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691368
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3480481
• LogD (pH = 7.4): -0.12857082
• Log P: 0.9017346
• Molar Refractivity: 93.8008 cm^3
• Polarizability: 36.414455 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.43
• LOG S: -3.16
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5