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

• ChemBase编号: 690979
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H27N3O3S/c1-4-26(23,24)19-20-10-18(14-21-11-15(2)25-16(3)12-21)22(19)13-17-8-6-5-7-9-17/h5-10,15-16H,4,11-14H2,1-3H3/t15-,16+
• InChIKey: WYVJSUMHCRCPKQ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2957103
• LogD (pH = 7.4): 2.3123124
• Log P: 2.3125281
• 摩尔折射率: 102.9969 cm^3
• 极化性: 40.718815 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5