(2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 528695
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@@H](C[C@H]1C(=O)NCC)N
• InChI: InChI=1S/C16H23N3O4/c1-3-18-16(20)12-5-11(17)8-19(12)7-10-4-14-15(23-9-22-14)6-13(10)21-2/h4,6,11-12H,3,5,7-9,17H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: STCXESUTOSVNMO-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9852295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9973288
• LogD (pH = 7.4): -1.9421952
• Log P: -0.005096155
• Molar Refractivity: 84.6446 cm^3
• Polarizability: 33.596634 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.62
• LOG S: -2.07
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 5