1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 540749
• 分子式: C15H20N6O4S
• 平均质量: 380.4221
• 单一同位素质量: 380.12667415
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COc3nn4c(nnc4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C15H20N6O4S/c1-26(23,24)19-6-11-2-3-12(8-19)20(7-11)15(22)9-25-14-5-4-13-17-16-10-21(13)18-14/h4-5,10-12H,2-3,6-9H2,1H3/t11-,12+/m0/s1
• InChIKey: ANOFXSHAPGRVKD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethoxy}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.479004
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6132096
• LogD (pH = 7.4): -1.6131617
• Log P: -1.6131611
• 摩尔折射率: 104.2104 cm^3
• 极化性: 35.862427 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.41
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 3