1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 616923
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H22N2O2S/c1-3-15-6-13(10-21-15)16(20)18-8-12-4-5-14(18)9-17(7-12)11(2)19/h6,10,12,14H,3-5,7-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: QMGCYTDMEVSLER-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(5-ethyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7862095
• LogD (pH = 7.4): 1.7862097
• Log P: 1.7862097
• 摩尔折射率: 83.7586 cm^3
• 极化性: 31.78171 Å^3
• 极化表面积: 40.62 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: 1.65
• LOG S: -2.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2