(2S,4S)-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 574966
• Molecular Formular: C23H38N4OS
• Molecular Mass: 418.63902
• Monoisotopic Mass: 418.27663286
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(SC)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)SC
• InChI: InChI=1S/C23H38N4OS/c1-4-12-26-13-10-20(11-14-26)27-17-19(15-22(27)23(28)24-5-2)25-16-18-6-8-21(29-3)9-7-18/h6-9,19-20,22,25H,4-5,10-17H2,1-3H3,(H,24,28)/t19-,22-/m0/s1
• InChIKey: IEVBPYZDIFKIMX-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[4-(methylthio)benzyl]amino}-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.683179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0140805
• LogD (pH = 7.4): -1.434123
• Log P: 2.4962757
• Molar Refractivity: 124.6717 cm^3
• Polarizability: 49.02336 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -2.5
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5