(3S,4S)-1-[(3-fluorophenyl)methyl]-4-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrrolidin-3-ol

• ChemBase ID: 565575
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: c1(noc2c1CCCC2)CN([C@@H]1[C@H](CN(C1)Cc1cc(F)ccc1)O)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cccc(c1)F)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H26FN3O2/c1-23(11-17-16-7-2-3-8-20(16)26-22-17)18-12-24(13-19(18)25)10-14-5-4-6-15(21)9-14/h4-6,9,18-19,25H,2-3,7-8,10-13H2,1H3/t18-,19-/m0/s1
• InChIKey: WIYIISJSHVGREE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-fluorophenyl)methyl]-4-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-fluorophenyl)methyl]-4-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-fluorobenzyl)-4-[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47101894
• LogD (pH = 7.4): 2.197883
• Log P: 2.7207346
• Molar Refractivity: 99.546 cm^3
• Polarizability: 37.88358 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -2.66
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 5