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

• ChemBase ID: 680962
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H31N3O3/c1-17(2)27-15-20(26-14-19-6-4-3-5-7-19)13-21(27)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+/m1/s1
• InChIKey: POBXDCRKJXTMEW-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.330669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36065376
• LogD (pH = 7.4): 1.1450032
• Log P: 3.014865
• Molar Refractivity: 116.7424 cm^3
• Polarizability: 46.174244 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: 3.58
• LOG S: -2.76
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7