(2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase ID: 321995
• 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)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)Sc1ccccn1)C
• InChI: InChI=1S/C21H26F2N4OS/c1-26(2)10-9-25-21(28)19-12-16(29-20-5-3-4-8-24-20)14-27(19)13-15-6-7-17(22)18(23)11-15/h3-8,11,16,19H,9-10,12-14H2,1-2H3,(H,25,28)/t16-,19+/m1/s1
• InChIKey: VOVWCYVXZCXFMR-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3,4-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4-(2-pyridinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89200854
• LogD (pH = 7.4): 1.6271162
• Log P: 2.7947793
• Molar Refractivity: 113.3479 cm^3
• Polarizability: 43.36159 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: 3.3
• LOG S: -2.93
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7