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

• ChemBase编号: 500356
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H29N3O4S/c1-13-9-19(10-14(2)24-13)11-16-8-18-17(20(16)6-7-23-3)25(21,22)12-15-4-5-15/h8,13-15H,4-7,9-12H2,1-3H3/t13-,14+
• InChIKey: GLXICLQTPOXRSS-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.95157576
• LogD (pH = 7.4): 0.96467924
• Log P: 0.9648489
• 摩尔折射率: 96.6212 cm^3
• 极化性: 38.498463 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -0.52
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7