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

• ChemBase ID: 603815
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[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)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H34N4O2/c1-4-26-21-8-6-5-7-20(21)23-22(26)14-25-12-18(19(13-25)15-27)11-24-9-16(2)28-17(3)10-24/h5-8,16-19,27H,4,9-15H2,1-3H3/t16-,17+,18-,19-/m1/s1
• InChIKey: GKRWIABMGRKFIU-FCGDIQPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2559242
• LogD (pH = 7.4): 0.28119317
• Log P: 1.5234467
• Molar Refractivity: 112.2664 cm^3
• Polarizability: 45.107018 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -2.98
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6