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

• ChemBase ID: 548075
• Molecular Formular: C24H30ClN3O3
• Molecular Mass: 443.9663
• Monoisotopic Mass: 443.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(Cl)ccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)NCc1cccc(c1)Cl)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H30ClN3O3/c1-16(2)28-14-20(27-13-18-4-3-5-19(25)10-18)12-21(28)24(29)26-9-8-17-6-7-22-23(11-17)31-15-30-22/h3-7,10-11,16,20-21,27H,8-9,12-15H2,1-2H3,(H,26,29)/t20-,21-/m0/s1
• InChIKey: GUTHJYKYBYCVRD-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(3-chlorophenyl)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-chlorophenyl)methyl]amino}-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3-chlorobenzyl)amino]-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.30750018
• LogD (pH = 7.4): 1.9130658
• Log P: 3.6189096
• Molar Refractivity: 121.5472 cm^3
• Polarizability: 48.0354 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: 4.29
• LOG S: -3.33
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7