(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 640792
• Molecular Formular: C23H30ClN3O3
• Molecular Mass: 431.9556
• Monoisotopic Mass: 431.19756952
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(OC)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)OC
• InChI: InChI=1S/C23H30ClN3O3/c1-29-11-10-25-23(28)22-13-19(26-14-17-6-5-8-20(12-17)30-2)16-27(22)15-18-7-3-4-9-21(18)24/h3-9,12,19,22,26H,10-11,13-16H2,1-2H3,(H,25,28)/t19-,22-/m0/s1
• InChIKey: GYJXQBUAALLQQI-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-4-[(3-methoxybenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37160632
• LogD (pH = 7.4): 1.021075
• Log P: 2.728985
• Molar Refractivity: 119.3646 cm^3
• Polarizability: 46.941692 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.66
• LOG S: -2.71
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8