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

• ChemBase ID: 844329
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)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)c1ccc(cc1OC)C
• InChI: InChI=1S/C21H32N2O4/c1-14-5-6-19(20(7-14)26-4)21(25)23-11-17(18(12-23)13-24)10-22-8-15(2)27-16(3)9-22/h5-7,15-18,24H,8-13H2,1-4H3/t15-,16+,17-,18-/m1/s1
• InChIKey: FBWXXNQWJKOVEK-XMTFNYHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9254815
• LogD (pH = 7.4): 0.7912159
• Log P: 1.2958839
• Molar Refractivity: 106.2171 cm^3
• Polarizability: 40.931484 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.56
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5