1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-ethoxyethan-1-one

• ChemBase ID: 484490
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C13H20N2O3/c1-3-17-8-13(16)15-6-10(11(14)7-15)12-5-4-9(2)18-12/h4-5,10-11H,3,6-8,14H2,1-2H3/t10-,11-/m0/s1
• InChIKey: MSLZHZCKAJKOHA-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-ethoxyethanone
• Synonyms: (3R*,4S*)-1-(ethoxyacetyl)-4-(5-methyl-2-furyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.802954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.09646
• LogD (pH = 7.4): -1.6264393
• Log P: -0.27092454
• Molar Refractivity: 67.8229 cm^3
• Polarizability: 26.411123 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -1.67
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4