(3S)-1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 841669
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1C[C@H](CC1)O)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C16H29N3O4S/c1-16(2,3)12-24(21,22)15-17-9-13(19(15)7-8-23-4)10-18-6-5-14(20)11-18/h9,14,20H,5-8,10-12H2,1-4H3/t14-/m0/s1
• InChIKey: IZTLOUDCOTUMKW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28270292
• LogD (pH = 7.4): 0.44746327
• Log P: 0.4500259
• 摩尔折射率: 93.7683 cm^3
• 极化性: 37.312305 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 0.6
• LOG S: -1.01
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7