(1S,6R)-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 656110
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@H]2CC[C@@H]1CCNC2
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C11H18N4O2S/c1-14-7-11(13-8-14)18(16,17)15-9-2-3-10(15)6-12-5-4-9/h7-10,12H,2-6H2,1H3/t9-,10+/m1/s1
• InChIKey: VCCPTGQVEWXHHZ-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(1-methylimidazol-4-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.806731
• LogD (pH = 7.4): -1.076067
• Log P: -0.22434473
• 摩尔折射率: 68.6765 cm^3
• 极化性: 27.205503 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: 0.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1