(2S,4R)-N-methyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 673339
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccncc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-26-25(30)24-15-23(18-29(24)17-20-11-13-27-14-12-20)28-16-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-14,23-24,28H,15-18H2,1H3,(H,26,30)/t23-,24+/m1/s1
• InChIKey: SZTRDUOGUJKLHL-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-biphenylylmethyl)amino]-N-methyl-1-(4-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4130652
• LogD (pH = 7.4): 0.956694
• Log P: 2.7591403
• Molar Refractivity: 120.0324 cm^3
• Polarizability: 48.312668 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -3.02
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7