{5-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]furan-2-yl}methanol

• ChemBase ID: 487332
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C15H24N2O3/c1-4-5-11-8-17(9-13(11)16(2)3)15(19)14-7-6-12(10-18)20-14/h6-7,11,13,18H,4-5,8-10H2,1-3H3/t11-,13-/m0/s1
• InChIKey: YUDNTBAMIDGMLQ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]furan-2-yl}methanol
• Synonyms: (5-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]carbonyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4069386
• LogD (pH = 7.4): -0.83875877
• Log P: 0.8194435
• Molar Refractivity: 78.2182 cm^3
• Polarizability: 29.876997 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -1.61
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5