(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 496141
• Molecular Formular: C23H29N3OS
• Molecular Mass: 395.56086
• Monoisotopic Mass: 395.20313356
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(SC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)SC
• InChI: InChI=1S/C23H29N3OS/c1-24-23(27)22-13-19(25-14-16-7-9-21(28-2)10-8-16)15-26(22)20-11-17-5-3-4-6-18(17)12-20/h3-10,19-20,22,25H,11-15H2,1-2H3,(H,24,27)/t19-,22+/m1/s1
• InChIKey: CAZHJKSKKYYPJW-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[4-(methylthio)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09318667
• LogD (pH = 7.4): 1.5471218
• Log P: 3.346121
• Molar Refractivity: 117.5468 cm^3
• Polarizability: 45.890003 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -3.65
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5