[(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 524086
• Molecular Formular: C17H23ClF2N2O3
• Molecular Mass: 376.8259264
• Monoisotopic Mass: 376.13652673
• SMILES: N1(C(=O)c2c(cc(c(c2)F)F)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(F)c(cc1Cl)F)C
• InChI: InChI=1S/C17H23ClF2N2O3/c1-21(3-4-25-2)7-11-8-22(9-12(11)10-23)17(24)13-5-15(19)16(20)6-14(13)18/h5-6,11-12,23H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: KLIUKNGJKMXCBT-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(2-chloro-4,5-difluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.000269
• LogD (pH = 7.4): -0.37874612
• Log P: 1.1679572
• Molar Refractivity: 93.0817 cm^3
• Polarizability: 35.086212 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.89
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7