1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 661161
• Molecular Formular: C19H27FN4O3
• Molecular Mass: 378.4410832
• Monoisotopic Mass: 378.20671896
• SMILES: N1(C(=O)COCc2nc3c([nH]2)ccc(c3)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)COCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H27FN4O3/c1-3-23(2)7-13-8-24(9-14(13)10-25)19(26)12-27-11-18-21-16-5-4-15(20)6-17(16)22-18/h4-6,13-14,25H,3,7-12H2,1-2H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: ANESDXTXUDXKHR-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.269973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5722294
• LogD (pH = 7.4): -2.1989934
• Log P: -0.25689232
• Molar Refractivity: 100.3986 cm^3
• Polarizability: 39.73092 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.92
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 8