(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase ID: 573090
• Molecular Formular: C21H26F2N4OS
• Molecular Mass: 420.5191464
• Monoisotopic Mass: 420.17953891
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1ncccc1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1F)F)Sc1ccccn1)C
• InChI: InChI=1S/C21H26F2N4OS/c1-26(2)10-9-25-21(28)19-12-17(29-20-5-3-4-8-24-20)14-27(19)13-15-6-7-16(22)11-18(15)23/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,25,28)/t17-,19+/m1/s1
• InChIKey: VMEBJAPEADJESM-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,4-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4-(2-pyridinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.757466
• LogD (pH = 7.4): 1.6358144
• Log P: 2.7947793
• Molar Refractivity: 113.3479 cm^3
• Polarizability: 43.363594 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -2.98
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7