1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 650907
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(=O)CN(c2ccccc2)C)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)CN(c1ccccc1)C
• InChI: InChI=1S/C21H33N3O3/c1-16-9-23(10-17(2)27-16)11-18-12-24(13-19(18)15-25)21(26)14-22(3)20-7-5-4-6-8-20/h4-8,16-19,25H,9-15H2,1-3H3/t16-,17+,18-,19-/m1/s1
• InChIKey: JUCMUDQEBABFJX-FCGDIQPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(N-methyl-N-phenylglycyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3845612
• LogD (pH = 7.4): 0.34042975
• Log P: 0.86857796
• Molar Refractivity: 107.9697 cm^3
• Polarizability: 41.682167 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.87
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6