(1S,5R)-6-propyl-3-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596008
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H22N6O3/c1-2-7-22-13-4-3-12(17(22)25)8-21(9-13)16(24)10-26-15-6-5-14-19-18-11-23(14)20-15/h5-6,11-13H,2-4,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: FIZFXMFXTBIGAO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.50377
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11534873
• LogD (pH = 7.4): -0.11530047
• Log P: -0.11529985
• 摩尔折射率: 105.284 cm^3
• 极化性: 35.353683 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.75
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5