[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 380031
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](C1)CO)CN(CC)C)c1c(F)cccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(o1)c1ccccc1F)C
• InChI: InChI=1S/C20H27FN2O2/c1-3-22(2)10-15-11-23(12-16(15)14-24)13-17-8-9-20(25-17)18-6-4-5-7-19(18)21/h4-9,15-16,24H,3,10-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CBBIZKBUGGZZKV-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[5-(2-fluorophenyl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[5-(2-fluorophenyl)-2-furyl]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2052267
• LogD (pH = 7.4): -0.7140132
• Log P: 2.0958714
• Molar Refractivity: 98.8411 cm^3
• Polarizability: 39.15696 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.27
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7