(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-{[(2-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 400266
• Molecular Formular: C23H30ClN3O2
• Molecular Mass: 415.9562
• Monoisotopic Mass: 415.2026549
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1c(O)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NCc1ccccc1O)CC
• InChI: InChI=1S/C23H30ClN3O2/c1-3-26(4-2)23(29)21-13-20(25-14-18-7-5-6-8-22(18)28)16-27(21)15-17-9-11-19(24)12-10-17/h5-12,20-21,25,28H,3-4,13-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: CSVAREVEANTAEH-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-{[(2-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-{[(2-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(4-chlorobenzyl)-N,N-diethyl-4-[(2-hydroxybenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.313951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40542004
• LogD (pH = 7.4): 1.6547629
• Log P: 2.4947224
• Molar Refractivity: 118.2327 cm^3
• Polarizability: 46.17161 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.27
• LOG S: -2.68
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6