(2S,4S)-4-amino-1-[2-(benzyloxy)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 600931
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)COCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COCc1ccccc1)N
• InChI: InChI=1S/C16H23N3O3/c1-2-18-16(21)14-8-13(17)9-19(14)15(20)11-22-10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11,17H2,1H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: GTVCGLKBWFMDMY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(benzyloxy)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(benzyloxy)acetyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(benzyloxy)acetyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3575895
• LogD (pH = 7.4): -2.1557667
• Log P: -0.41788557
• Molar Refractivity: 83.1391 cm^3
• Polarizability: 32.65669 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.99
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6