1-{4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 475285
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: c1(scc(c1)CN1C[C@@H]2CN[C@H](C1)CC2)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C14H20N2OS/c1-10(17)14-4-12(9-18-14)7-16-6-11-2-3-13(8-16)15-5-11/h4,9,11,13,15H,2-3,5-8H2,1H3/t11-,13-/m0/s1
• InChIKey: HHWYUKQHGUBMFU-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8899287
• LogD (pH = 7.4): -0.9867884
• Log P: 1.4193293
• 摩尔折射率: 74.4702 cm^3
• 极化性: 29.05373 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.09
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3