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

• ChemBase ID: 417538
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(OCc2ccccc2)cc1)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H35N3O3/c1-34-17-16-30-29(33)28-18-26(21-32(28)20-24-8-4-2-5-9-24)31-19-23-12-14-27(15-13-23)35-22-25-10-6-3-7-11-25/h2-15,26,28,31H,16-22H2,1H3,(H,30,33)/t26-,28+/m1/s1
• InChIKey: IGMRCAPTSXCAEN-IAPPQJPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6566101
• LogD (pH = 7.4): 2.078964
• Log P: 3.8494136
• Molar Refractivity: 139.1724 cm^3
• Polarizability: 54.687542 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.72
• LOG S: -4.12
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 11