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

• ChemBase ID: 433848
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: c1(nc(c(s1)C)C)N1C[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)c1sc(c(n1)C)C
• InChI: InChI=1S/C17H29N3O2S/c1-11-5-19(6-12(2)22-11)7-15-8-20(9-16(15)10-21)17-18-13(3)14(4)23-17/h11-12,15-16,21H,5-10H2,1-4H3/t11-,12+,15-,16-/m1/s1
• InChIKey: LGXAXDKLXFSXHF-NOXHYTERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2255034
• LogD (pH = 7.4): 1.4533361
• Log P: 1.870459
• Molar Refractivity: 94.599 cm^3
• Polarizability: 36.251087 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -1.32
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4