(1R,5S,8S)-8-methoxy-3-(3-methylthiophene-2-carbonyl)-3-azabicyclo[3.2.1]octane

• ChemBase编号: 522355
• 分子式: C14H19NO2S
• 平均质量: 265.37116
• 单一同位素质量: 265.11364985
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C14H19NO2S/c1-9-5-6-18-13(9)14(16)15-7-10-3-4-11(8-15)12(10)17-2/h5-6,10-12H,3-4,7-8H2,1-2H3/t10-,11+,12+
• InChIKey: WUSSLUWCYLRXAR-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-3-(3-methylthiophene-2-carbonyl)-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-8-methoxy-3-(3-methylthiophene-2-carbonyl)-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[(3-methyl-2-thienyl)carbonyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1536484
• LogD (pH = 7.4): 2.1536484
• Log P: 2.1536484
• 摩尔折射率: 72.367 cm^3
• 极化性: 27.577177 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.69
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2