(2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 336705
• Molecular Formular: C25H28N4OS
• Molecular Mass: 432.58102
• Monoisotopic Mass: 432.19838254
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nccc(n1)C)N(C)C
• InChI: InChI=1S/C25H28N4OS/c1-18-13-14-26-25(27-18)31-22-15-23(24(30)28(2)3)29(17-22)16-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-14,22-23H,15-17H2,1-3H3/t22-,23+/m1/s1
• InChIKey: OHDNLCYMQKTCLT-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(4-biphenylylmethyl)-N,N-dimethyl-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9231015
• LogD (pH = 7.4): 3.5418425
• Log P: 3.871493
• Molar Refractivity: 127.9741 cm^3
• Polarizability: 50.70159 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.29
• LOG S: -4.58
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6