[(3R,4R)-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 513491
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H30N2O2/c1-17-4-9-22(26-17)19-7-5-18(6-8-19)12-24-14-20(21(15-24)16-25)13-23-10-2-3-11-23/h4-9,20-21,25H,2-3,10-16H2,1H3/t20-,21-/m1/s1
• InChIKey: UPZVAGVIXUCHGS-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[4-(5-methyl-2-furyl)benzyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3520782
• LogD (pH = 7.4): -0.87664306
• Log P: 2.2817192
• Molar Refractivity: 106.6893 cm^3
• Polarizability: 42.41854 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.29
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6