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

• ChemBase ID: 770143
• Molecular Formular: C34H36N4O2
• Molecular Mass: 532.67524
• Monoisotopic Mass: 532.28382641
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)OCc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C34H36N4O2/c39-34(37-22-27-11-7-15-35-20-27)33-19-30(23-38(33)31-17-28-12-4-5-13-29(28)18-31)36-21-26-10-6-14-32(16-26)40-24-25-8-2-1-3-9-25/h1-16,20,30-31,33,36H,17-19,21-24H2,(H,37,39)/t30-,33-/m0/s1
• InChIKey: WGJMSXYPIPLGMB-DITALETJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4081727
• LogD (pH = 7.4): 3.0704453
• Log P: 4.7915063
• Molar Refractivity: 158.3194 cm^3
• Polarizability: 61.8238 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.96
• LOG S: -5.97
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 10