(3S,4S)-4-(morpholin-4-yl)-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 712035
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(OCc2ncccc2)cc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O3/c25-21-15-23(14-20(21)24-9-11-26-12-10-24)13-17-4-6-19(7-5-17)27-16-18-3-1-2-8-22-18/h1-8,20-21,25H,9-16H2/t20-,21-/m0/s1
• InChIKey: LUFQQRJSABCCJC-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-morpholin-4-yl-1-[4-(pyridin-2-ylmethoxy)benzyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: 0.43

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.184693
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3464979
• LogD (pH = 7.4): 0.43624935
• Log P: 1.4032952
• Molar Refractivity: 103.7547 cm^3
• Polarizability: 41.014545 Å^3
• Polar Surface Area: 58.06 Å^2