(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 717728
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CSc1ccccc1NC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3OS/c1-15-9-11-16(12-10-15)17-13-24(14-19(17)23(2)3)21(25)22-18-7-5-6-8-20(18)26-4/h5-12,17,19H,13-14H2,1-4H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: XBFRHAPNILMTFS-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-N-[2-(methylthio)phenyl]-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1375923
• LogD (pH = 7.4): 2.88124
• Log P: 4.0463753
• Molar Refractivity: 112.2883 cm^3
• Polarizability: 42.610027 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -4.48
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4