(3R,4S)-1-(5-methoxyfuran-2-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 391195
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C13H20N2O3/c1-3-4-9-7-15(8-10(9)14)13(16)11-5-6-12(17-2)18-11/h5-6,9-10H,3-4,7-8,14H2,1-2H3/t9-,10-/m0/s1
• InChIKey: XHSGYILUFPDXOS-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(5-methoxyfuran-2-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(5-methoxyfuran-2-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(5-methoxy-2-furoyl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1971436
• LogD (pH = 7.4): -1.1990974
• Log P: 0.78278357
• Molar Refractivity: 67.172 cm^3
• Polarizability: 26.270828 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: 1.9
• LOG S: -2.66
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4