(2S,4S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 589844
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1([C@H](C(=O)NCc2cc3c(OCO3)cc2)C[C@@H](C1)NC(=O)COC)C
• Canonical SMILES: COCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H23N3O5/c1-20-8-12(19-16(21)9-23-2)6-13(20)17(22)18-7-11-3-4-14-15(5-11)25-10-24-14/h3-5,12-13H,6-10H2,1-2H3,(H,18,22)(H,19,21)/t12-,13-/m0/s1
• InChIKey: LPZWVQGZEHWDIW-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(methoxyacetyl)amino]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.893096
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6902483
• LogD (pH = 7.4): -0.6232708
• Log P: -0.5595078
• Molar Refractivity: 89.33 cm^3
• Polarizability: 35.181698 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.7
• LOG S: -2.46
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6