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

• ChemBase ID: 400940
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(=O)c2cc(OCC)ccc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H32N2O4/c1-4-26-20-7-5-6-17(8-20)21(25)23-12-18(19(13-23)14-24)11-22-9-15(2)27-16(3)10-22/h5-8,15-16,18-19,24H,4,9-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: ZRGTVAMGEIQMBW-UKBAYJJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0873828
• LogD (pH = 7.4): 0.6307395
• Log P: 1.1392704
• Molar Refractivity: 105.9245 cm^3
• Polarizability: 41.005276 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.417323

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.87
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6