4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 834050
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-13-11-19(12-14(2)22-13)17(20)16-7-5-6-15(10-16)8-9-18(3,4)21/h5-7,10,13-14,21H,8-9,11-12H2,1-4H3/t13-,14+
• InChIKey: QKCJQSIXAYZSPV-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5489194
• LogD (pH = 7.4): 2.5489197
• Log P: 2.5489197
• Molar Refractivity: 88.0708 cm^3
• Polarizability: 33.920673 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.48
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4