1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 568701
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: c12c(c(co1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C)c(cc(c2C)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1coc2c1c(C)cc(c2C)C)C
• InChI: InChI=1S/C22H32N2O4/c1-14-7-15(2)21-17(13-28-22(21)16(14)3)8-20(27)24-10-18(19(11-24)12-26)9-23(4)5-6-25/h7,13,18-19,25-26H,5-6,8-12H2,1-4H3/t18-,19-/m1/s1
• InChIKey: YHQMYVZXOIGDOF-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8846234
• LogD (pH = 7.4): -0.28995195
• Log P: 1.3149351
• Molar Refractivity: 111.109 cm^3
• Polarizability: 43.492863 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.6
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7