2-({[(3R,4R)-4-(hydroxymethyl)-1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 452013
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(o1)c(C)ccc2)C
• InChI: InChI=1S/C19H26N2O4/c1-13-4-3-5-14-8-17(25-18(13)14)19(24)21-10-15(16(11-21)12-23)9-20(2)6-7-22/h3-5,8,15-16,22-23H,6-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: UXDWXFFHWVHBQG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.9716263
• LogD (pH = 7.4): -1.376951
• Log P: 0.22792801
• Molar Refractivity: 96.8527 cm^3
• Polarizability: 37.921974 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.195633
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.45
• LOG S: -2.65
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2