(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 822671
• Molecular Formular: C25H25ClF2N4O
• Molecular Mass: 470.9420064
• Monoisotopic Mass: 470.16849556
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(c(c1)F)F)NCc1cccnc1
• InChI: InChI=1S/C25H25ClF2N4O/c26-20-6-3-17(4-7-20)15-32-16-21(30-13-18-5-8-22(27)23(28)10-18)11-24(32)25(33)31-14-19-2-1-9-29-12-19/h1-10,12,21,24,30H,11,13-16H2,(H,31,33)/t21-,24-/m0/s1
• InChIKey: BXVBGCAJPZBAGN-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-4-[(3,4-difluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6569955
• LogD (pH = 7.4): 2.2809947
• Log P: 3.7258365
• Molar Refractivity: 124.7464 cm^3
• Polarizability: 48.06972 Å^3
• Polar Surface Area: 57.26 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: 4.05
• LOG S: -4.48
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8