(2S,4R)-1-benzyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 858361
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(c(cc1C)OC)C)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C25H35N3O3/c1-18-13-24(31-4)19(2)12-21(18)15-27-22-14-23(25(29)26-10-11-30-3)28(17-22)16-20-8-6-5-7-9-20/h5-9,12-13,22-23,27H,10-11,14-17H2,1-4H3,(H,26,29)/t22-,23+/m1/s1
• InChIKey: WJRBIHQAGIEDIJ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.447555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.071747735
• LogD (pH = 7.4): 1.2866617
• Log P: 3.1517832
• Molar Refractivity: 124.6422 cm^3
• Polarizability: 48.6105 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: 3.9
• LOG S: -3.2
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8