(2S,4R)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 639720
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C28H35N3O2/c1-5-29-28(32)26-15-25(30-16-24-12-13-27(33-4)20(3)19(24)2)18-31(26)17-21-10-11-22-8-6-7-9-23(22)14-21/h6-14,25-26,30H,5,15-18H2,1-4H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: WCCNAMZDXHZZHR-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-1-(2-naphthylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2388479
• LogD (pH = 7.4): 2.6730626
• Log P: 4.5450435
• Molar Refractivity: 134.7975 cm^3
• Polarizability: 53.648518 Å^3
• Polar Surface Area: 53.6 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: 5.26
• LOG S: -4.33
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6