(1S,5R)-6-[(4-methylthiophen-2-yl)sulfonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 782843
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: S(=O)(=O)(N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)c1scc(c1)C
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C16H20N4O2S2/c1-12-6-16(23-11-12)24(21,22)20-9-13-2-3-14(20)10-19(8-13)15-7-17-4-5-18-15/h4-7,11,13-14H,2-3,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: PDYGXEQPUIVYEZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methylthiophen-2-yl)sulfonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methylthiophen-2-ylsulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-2-thienyl)sulfonyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9538175
• LogD (pH = 7.4): 1.9539253
• Log P: 1.9539267
• 摩尔折射率: 93.6859 cm^3
• 极化性: 36.478344 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2