(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 709365
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC(C)C)Cc1ccccc1
• Canonical SMILES: CC(N[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C24H31N3O3/c1-17(2)26-20-13-21(27(15-20)14-19-6-4-3-5-7-19)24(28)25-11-10-18-8-9-22-23(12-18)30-16-29-22/h3-9,12,17,20-21,26H,10-11,13-16H2,1-2H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: QYGZOEOYCZPINN-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-(isopropylamino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-(isopropylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34075415
• LogD (pH = 7.4): 0.50046545
• Log P: 3.014865
• Molar Refractivity: 116.7424 cm^3
• Polarizability: 46.17421 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.31
• LOG S: -2.51
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7