(2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 584271
• Molecular Formular: C21H27F2N5OS
• Molecular Mass: 435.5337864
• Monoisotopic Mass: 435.19043795
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)Sc1nccc(n1)C)C
• InChI: InChI=1S/C21H27F2N5OS/c1-14-6-7-25-21(26-14)30-16-11-19(20(29)24-8-9-27(2)3)28(13-16)12-15-4-5-17(22)18(23)10-15/h4-7,10,16,19H,8-9,11-13H2,1-3H3,(H,24,29)/t16-,19+/m1/s1
• InChIKey: CABCKAWEMQWHHL-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3,4-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.201214
• LogD (pH = 7.4): 1.1481237
• Log P: 2.30464
• Molar Refractivity: 116.3931 cm^3
• Polarizability: 44.27401 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -3.36
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7