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

• ChemBase ID: 566224
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(=O)Cc2c(OC)cccc2)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)Cc1ccccc1OC
• InChI: InChI=1S/C21H32N2O4/c1-15-9-22(10-16(2)27-15)11-18-12-23(13-19(18)14-24)21(25)8-17-6-4-5-7-20(17)26-3/h4-7,15-16,18-19,24H,8-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: FRVAPDIIFUWVJI-UKBAYJJMSA-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-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
• Synonyms: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.9
• LOG S: -2.71
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 105.2273 cm^3
• Polarizability: 41.219196 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.417339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4905112
• LogD (pH = 7.4): 0.23447946
• Log P: 0.76262784