[(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 621663
• Molecular Formular: C19H26ClFN2O3
• Molecular Mass: 384.8727432
• Monoisotopic Mass: 384.1615986
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H26ClFN2O3/c1-12-6-22(7-13(2)26-12)8-14-9-23(10-15(14)11-24)19(25)17-4-3-16(21)5-18(17)20/h3-5,12-15,24H,6-11H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: VYTNBHGZOHHRMK-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2-chloro-4-fluorobenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(2-chloro-4-fluorobenzoyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5243739
• LogD (pH = 7.4): 1.1895493
• Log P: 1.6868804
• Molar Refractivity: 99.7339 cm^3
• Polarizability: 38.266586 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.75
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4