ethyl 2-{1-[(2S,4R)-4-aminopyrrolidine-2-amido]cyclohexyl}acetate

• ChemBase ID: 688690
• Molecular Formular: C15H27N3O3
• Molecular Mass: 297.39318
• Monoisotopic Mass: 297.20524174
• SMILES: C(=O)([C@H]1NC[C@@H](C1)N)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)[C@H]1NC[C@@H](C1)N
• InChI: InChI=1S/C15H27N3O3/c1-2-21-13(19)9-15(6-4-3-5-7-15)18-14(20)12-8-11(16)10-17-12/h11-12,17H,2-10,16H2,1H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: SFAUMSLRLFMJLD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.506433
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.415297
• LogD (pH = 7.4): -2.2850363
• Log P: 0.005749934
• Molar Refractivity: 78.9641 cm^3
• Polarizability: 31.943136 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -2.89
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6