2-({[(3R,4R)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 544944
• Molecular Formular: C17H24F2N2O4
• Molecular Mass: 358.3802664
• Monoisotopic Mass: 358.1704137
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(F)ccc(c1F)OC)C
• InChI: InChI=1S/C17H24F2N2O4/c1-20(5-6-22)7-11-8-21(9-12(11)10-23)17(24)15-13(18)3-4-14(25-2)16(15)19/h3-4,11-12,22-23H,5-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: VUFCOARVJQFOAV-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4364398
• LogD (pH = 7.4): -1.8417647
• Log P: -0.2368853
• Molar Refractivity: 89.9889 cm^3
• Polarizability: 33.79387 Å^3
• Polar Surface Area: 73.24 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: -1.11
• LOG S: -2.17
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 7