(1S,4S)-2-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 635576
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1[C@@H]2C[C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H31N3O3S/c1-18(2,3)13-25(22,23)17-19-10-16(21(17)7-8-24-4)12-20-11-14-5-6-15(20)9-14/h10,14-15H,5-9,11-13H2,1-4H3/t14-,15-/m0/s1
• InChIKey: UGBSJWHPDIPISD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4895
• LogD (pH = 7.4): 1.9816715
• Log P: 1.9934992
• 摩尔折射率: 99.4616 cm^3
• 极化性: 39.61558 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.74
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7