(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 664828
• Molecular Formular: C31H37N3O4
• Molecular Mass: 515.64318
• Monoisotopic Mass: 515.27840668
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1cccc(c1)OCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H37N3O4/c1-22(2)34-19-26(33-18-25-9-6-10-27(15-25)36-20-24-7-4-3-5-8-24)17-28(34)31(35)32-14-13-23-11-12-29-30(16-23)38-21-37-29/h3-12,15-16,22,26,28,33H,13-14,17-21H2,1-2H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: JPAJPFCKGNJQAB-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[3-(benzyloxy)benzyl]amino}-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.2586052
• LogD (pH = 7.4): 2.8616235
• Log P: 4.5816665
• Molar Refractivity: 147.8182 cm^3
• Polarizability: 58.28569 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 15.113859
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: 5.27
• LOG S: -4.5
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6