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

• ChemBase ID: 434330
• Molecular Formular: C25H33N3O2S
• Molecular Mass: 439.61342
• Monoisotopic Mass: 439.22934831
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(SC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)SC
• InChI: InChI=1S/C25H33N3O2S/c1-30-12-11-26-25(29)24-15-21(27-16-18-7-9-23(31-2)10-8-18)17-28(24)22-13-19-5-3-4-6-20(19)14-22/h3-10,21-22,24,27H,11-17H2,1-2H3,(H,26,29)/t21-,24-/m0/s1
• InChIKey: PJQVXWFENNRGSF-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0601703
• LogD (pH = 7.4): 1.5074115
• Log P: 3.2991457
• Molar Refractivity: 128.5903 cm^3
• Polarizability: 50.252804 Å^3
• Polar Surface Area: 53.6 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: 3.74
• LOG S: -3.99
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7