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

• ChemBase ID: 663553
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(onc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H29N3O4/c1-11-5-20(6-12(2)24-11)7-15-8-21(9-16(15)10-22)18(23)17-13(3)19-25-14(17)4/h11-12,15-16,22H,5-10H2,1-4H3/t11-,12+,15-,16-/m1/s1
• InChIKey: JYVKCPPWCRAYOI-NOXHYTERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-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): -2.5138867
• LogD (pH = 7.4): -0.81832343
• Log P: -0.3643894
• Molar Refractivity: 95.8959 cm^3
• Polarizability: 36.21511 Å^3
• Polar Surface Area: 79.04 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: -1.23
• LOG S: -2.02
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4