(2R,6S)-4-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

• ChemBase ID: 554691
• Molecular Formular: C18H33N3O4S
• Molecular Mass: 387.53732
• Monoisotopic Mass: 387.21917755
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H33N3O4S/c1-14(2)6-9-26(22,23)18-19-10-17(21(18)7-8-24-5)13-20-11-15(3)25-16(4)12-20/h10,14-16H,6-9,11-13H2,1-5H3/t15-,16+
• InChIKey: SXWXWCBRPFXTNQ-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7819138
• LogD (pH = 7.4): 1.79502
• Log P: 1.7951897
• Molar Refractivity: 103.1014 cm^3
• Polarizability: 41.05111 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.3
• LOG S: -1.06
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7