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

• ChemBase ID: 558552
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(ccc(c1)C)C)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C20H33N3O2/c1-14(2)23-13-18(11-19(23)20(24)21-8-9-25-5)22-12-17-10-15(3)6-7-16(17)4/h6-7,10,14,18-19,22H,8-9,11-13H2,1-5H3,(H,21,24)/t18-,19+/m1/s1
• InChIKey: PEZLVLKIJJMRPT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9860753
• LogD (pH = 7.4): 0.41388732
• Log P: 2.3583643
• Molar Refractivity: 102.7338 cm^3
• Polarizability: 40.182137 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: 3.07
• LOG S: -2.11
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6