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

• ChemBase ID: 648002
• Molecular Formular: C16H26N2O3
• Molecular Mass: 294.38924
• Monoisotopic Mass: 294.1943427
• SMILES: [C@@H]1(c2oc(cc2)C)[C@H](CN(C1)C(=O)COCCC)N(C)C
• Canonical SMILES: CCCOCC(=O)N1C[C@@H]([C@H](C1)N(C)C)c1ccc(o1)C
• InChI: InChI=1S/C16H26N2O3/c1-5-8-20-11-16(19)18-9-13(14(10-18)17(3)4)15-7-6-12(2)21-15/h6-7,13-14H,5,8-11H2,1-4H3/t13-,14-/m0/s1
• InChIKey: DSZFYOIIIRYMIC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-propoxyethanone
• Synonyms: (3R*,4S*)-N,N-dimethyl-4-(5-methyl-2-furyl)-1-(propoxyacetyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.802336
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.615037
• LogD (pH = 7.4): 0.15837319
• Log P: 1.0672262
• Molar Refractivity: 82.4162 cm^3
• Polarizability: 31.9199 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -2.76
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6