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

• ChemBase ID: 385252
• Molecular Formular: C18H26FN3O3
• Molecular Mass: 351.4157432
• Monoisotopic Mass: 351.19581993
• SMILES: N1(C(=O)c2ncccc2F)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)c1ncccc1F
• InChI: InChI=1S/C18H26FN3O3/c1-12-6-21(7-13(2)25-12)8-14-9-22(10-15(14)11-23)18(24)17-16(19)4-3-5-20-17/h3-5,12-15,23H,6-11H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: VAVAOTJMIDAIJH-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8903202
• LogD (pH = 7.4): -0.19737312
• Log P: 0.25101355
• Molar Refractivity: 92.4002 cm^3
• Polarizability: 35.474976 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.28
• LOG S: -1.98
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4