ethyl 4-[(2S,4R)-4-aminopyrrolidine-2-amido]piperidine-1-carboxylate

• ChemBase ID: 750594
• Molecular Formular: C13H24N4O3
• Molecular Mass: 284.35466
• Monoisotopic Mass: 284.18484065
• SMILES: N1(C(=O)OCC)CCC(NC(=O)[C@H]2NC[C@@H](C2)N)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)[C@H]1NC[C@@H](C1)N
• InChI: InChI=1S/C13H24N4O3/c1-2-20-13(19)17-5-3-10(4-6-17)16-12(18)11-7-9(14)8-15-11/h9-11,15H,2-8,14H2,1H3,(H,16,18)/t9-,11+/m1/s1
• InChIKey: HFHQORGWMLSBDT-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2S,4R)-4-aminopyrrolidine-2-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(2S,4R)-4-aminopyrrolidine-2-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[(2S,4R)-4-aminopyrrolidin-2-yl]carbonyl}amino)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410331
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.126488
• LogD (pH = 7.4): -3.9961834
• Log P: -1.7051878
• Molar Refractivity: 73.8531 cm^3
• Polarizability: 29.42496 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.98
• LOG S: -1.75
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4