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

• ChemBase ID: 550654
• Molecular Formular: C18H34N2O4
• Molecular Mass: 342.47356
• Monoisotopic Mass: 342.25185758
• SMILES: N1(C(=O)C(COC)(C)C)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COCC(C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)(C)C
• InChI: InChI=1S/C18H34N2O4/c1-13-6-19(7-14(2)24-13)8-15-9-20(10-16(15)11-21)17(22)18(3,4)12-23-5/h13-16,21H,6-12H2,1-5H3/t13-,14+,15-,16-/m1/s1
• InChIKey: YDBXVALLSAUUJK-QKPAOTATSA-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]-3-methoxy-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(3-methoxy-2,2-dimethylpropanoyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0052886
• LogD (pH = 7.4): -0.28029728
• Log P: 0.24785104
• Molar Refractivity: 94.2705 cm^3
• Polarizability: 37.180656 Å^3
• Polar Surface Area: 62.24 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: -0.02
• LOG S: -2.99
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6