1-[(1S,5R)-6-[(5-chlorothiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 610176
• 分子式: C13H17ClN2O3S2
• 平均质量: 348.86868
• 单一同位素质量: 348.03691209
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1sc(cc1)Cl
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C13H17ClN2O3S2/c1-9(17)15-6-10-2-3-11(8-15)16(7-10)21(18,19)13-5-4-12(14)20-13/h4-5,10-11H,2-3,6-8H2,1H3/t10-,11+/m0/s1
• InChIKey: DBLXQNCPZHYIGG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[(5-chlorothiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(5-chlorothiophen-2-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(5-chloro-2-thienyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3872072
• LogD (pH = 7.4): 1.3872074
• Log P: 1.3872074
• 摩尔折射率: 80.3824 cm^3
• 极化性: 32.704044 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.68
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1