[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1-ethyl-1H-indole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 602370
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)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)c1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C23H33N3O3/c1-4-25-8-7-18-9-19(5-6-22(18)25)23(28)26-13-20(21(14-26)15-27)12-24-10-16(2)29-17(3)11-24/h5-9,16-17,20-21,27H,4,10-15H2,1-3H3/t16-,17+,20-,21-/m1/s1
• InChIKey: ARLOVACEJUOHAW-HRQSHJORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1-ethyl-1H-indole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1-ethylindole-5-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-indol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6101764
• LogD (pH = 7.4): 1.1087205
• Log P: 1.6193798
• Molar Refractivity: 115.4445 cm^3
• Polarizability: 45.446377 Å^3
• Polar Surface Area: 57.94 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: 0.84
• LOG S: -2.83
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5