(2S,4R)-4-amino-1-(2,1-benzoxazole-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 510221
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)c2c(no1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1onc2c1cccc2)N)CC
• InChI: InChI=1S/C17H22N4O3/c1-3-20(4-2)16(22)14-9-11(18)10-21(14)17(23)15-12-7-5-6-8-13(12)19-24-15/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14+/m1/s1
• InChIKey: TWSYHKDAHHEYFH-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,1-benzoxazole-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,1-benzoxazole-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2,1-benzisoxazol-3-ylcarbonyl)-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8133378
• LogD (pH = 7.4): -1.6112437
• Log P: 0.12629493
• Molar Refractivity: 89.7866 cm^3
• Polarizability: 35.264915 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.08
• LOG S: -2.0
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4