(2S,4S)-1-benzyl-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 366735
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(ccc(c1)Cl)O)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H26ClN3O2/c1-2-23-21(27)19-11-18(14-25(19)13-15-6-4-3-5-7-15)24-12-16-10-17(22)8-9-20(16)26/h3-10,18-19,24,26H,2,11-14H2,1H3,(H,23,27)/t18-,19-/m0/s1
• InChIKey: CFDKJUYHIIDSSQ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-4-[(5-chloro-2-hydroxybenzyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.483208 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.765964
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09427855
• LogD (pH = 7.4): 1.4163458
• Log P: 1.8659359
• Molar Refractivity: 108.5874 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 3.61
• LOG S: -2.63