2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 718848
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C19H28N2O5/c1-2-20(5-6-22)9-15-10-21(11-16(15)12-23)19(24)8-14-3-4-17-18(7-14)26-13-25-17/h3-4,7,15-16,22-23H,2,5-6,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: LVCHSODSXZDFSK-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-[{[(3R*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.195421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7209158
• LogD (pH = 7.4): -2.276308
• Log P: -0.40441108
• Molar Refractivity: 97.6598 cm^3
• Polarizability: 38.166584 Å^3
• Polar Surface Area: 82.47 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 0.4
• LOG S: -2.2
• Polar Surface Area: 82.47 Å^2