(2S,4R)-4-amino-1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 847083
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C16H21N3O5/c1-2-18-16(21)12-5-10(17)7-19(12)15(20)8-22-11-3-4-13-14(6-11)24-9-23-13/h3-4,6,10,12H,2,5,7-9,17H2,1H3,(H,18,21)/t10-,12+/m1/s1
• InChIKey: GXQSDNOPUVABQZ-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(1,3-benzodioxol-5-yloxy)acetyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843485
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.767804
• LogD (pH = 7.4): -2.5659811
• Log P: -0.8281001
• Molar Refractivity: 83.8021 cm^3
• Polarizability: 33.339863 Å^3
• Polar Surface Area: 103.12 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: -0.24
• LOG S: -2.75
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 5