(2S,4R)-4-amino-1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 735252
• Molecular Formular: C15H19F2N3O3
• Molecular Mass: 327.3264664
• Monoisotopic Mass: 327.13944792
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1OC(O2)(F)F)N
• InChI: InChI=1S/C15H19F2N3O3/c1-2-19-14(21)11-6-10(18)8-20(11)7-9-4-3-5-12-13(9)23-15(16,17)22-12/h3-5,10-11H,2,6-8,18H2,1H3,(H,19,21)/t10-,11+/m1/s1
• InChIKey: VDGRMOUNLGJCTC-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4363552
• LogD (pH = 7.4): -0.39142478
• Log P: 1.5453196
• Molar Refractivity: 76.2513 cm^3
• Polarizability: 30.60633 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -3.82
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4