2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase ID: 538673
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C21H30N2O2/c1-2-22(10-11-24)13-19-14-23(15-20(19)16-25)12-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,19-20,24-25H,2,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: DUOHFUGWFPGREW-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl})amino]ethanol
• Synonyms: 2-(ethyl{[(3S*,4R*)-4-(hydroxymethyl)-1-(1-naphthylmethyl)pyrrolidin-3-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.201059
• LogD (pH = 7.4): -1.7083114
• Log P: 1.6250712
• Molar Refractivity: 103.9626 cm^3
• Polarizability: 41.71066 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.195933

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -2.47
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8