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

• ChemBase编号: 360605
• 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(c3ncccn3)C[C@@H](C1)CC2)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H20N4O2S2/c1-12-3-6-15(23-12)24(21,22)20-10-13-4-5-14(20)11-19(9-13)16-17-7-2-8-18-16/h2-3,6-8,13-14H,4-5,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: DBMNOUITHDOUMM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methylthiophen-2-yl)sulfonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylthiophen-2-ylsulfonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-thienyl)sulfonyl]-3-(2-pyrimidinyl)-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): 2.6803765
• LogD (pH = 7.4): 2.6825018
• Log P: 2.682529
• 摩尔折射率: 94.3116 cm^3
• 极化性: 36.48501 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: 3.06
• LOG S: -4.47
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2