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

• ChemBase ID: 409285
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)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)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15-9-23(10-16(2)27-15)11-18-12-24(13-19(18)14-25)21(26)17-6-5-7-20(8-17)22(3)4/h5-8,15-16,18-19,25H,9-14H2,1-4H3/t15-,16+,18-,19-/m1/s1
• InChIKey: ZEBFMIXAEFQJOO-UKBAYJJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1972055
• LogD (pH = 7.4): 0.53082573
• Log P: 1.0481776
• Molar Refractivity: 109.1413 cm^3
• Polarizability: 41.463768 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.41
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 5