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

• ChemBase ID: 482064
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)c2cc3nccnc3cc2)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)nccn2
• InChI: InChI=1S/C21H28N4O3/c1-14-8-24(9-15(2)28-14)10-17-11-25(12-18(17)13-26)21(27)16-3-4-19-20(7-16)23-6-5-22-19/h3-7,14-15,17-18,26H,8-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: KLDZXVXEVLWZNT-CYGHRXIMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9624798
• LogD (pH = 7.4): -0.24386725
• Log P: 0.26596627
• Molar Refractivity: 106.1051 cm^3
• Polarizability: 42.367428 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.89
• LOG S: -2.55
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4