({5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]thiophen-3-yl}methyl)dimethylamine

• ChemBase编号: 381559
• 分子式: C15H25N3S
• 平均质量: 279.4441
• 单一同位素质量: 279.17691882
• SMILES: N1(Cc2scc(c2)CN(C)C)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]2CC[C@H](C1)CN2)C
• InChI: InChI=1S/C15H25N3S/c1-17(2)7-13-5-15(19-11-13)10-18-8-12-3-4-14(9-18)16-6-12/h5,11-12,14,16H,3-4,6-10H2,1-2H3/t12-,14-/m0/s1
• InChIKey: QGCDUGOFLUFTNR-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7404838
• LogD (pH = 7.4): -1.6636422
• Log P: 1.8030785
• 摩尔折射率: 82.6101 cm^3
• 极化性: 32.358234 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.55
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4