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

• ChemBase编号: 739574
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C15H20N6O2S/c1-19-10-15(18-11-19)24(22,23)21-8-12-2-3-13(21)9-20(7-12)14-6-16-4-5-17-14/h4-6,10-13H,2-3,7-9H2,1H3/t12-,13+/m0/s1
• InChIKey: QPCXZHKFMJZULK-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19288366
• LogD (pH = 7.4): 0.19372022
• Log P: 0.1937309
• 摩尔折射率: 90.544 cm^3
• 极化性: 34.64258 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.74
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2